Chickpea CLAP
| Internal ID | f81a73f5-4339-4305-ab27-a4c321c3a543 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C93H142N26O23S/c1-48(2)71(86(136)104-45-68(123)102-46-70(125)114-74(53(9)120)88(138)106-52(8)77(127)105-51(7)76(126)103-47-69(124)107-59(32-22-37-100-92(95)96)79(129)110-64(43-57-29-19-14-20-30-57)84(134)117-73(50(5)6)91(141)142)116-89(139)75(54(10)121)118-81(131)61(35-40-143-11)108-82(132)62(41-55-25-15-12-16-26-55)111-83(133)63(42-56-27-17-13-18-28-56)112-87(137)72(49(3)4)115-80(130)60(33-23-38-101-93(97)98)109-85(135)66-34-24-39-119(66)90(140)65(44-67(94)122)113-78(128)58-31-21-36-99-58/h12-20,25-30,48-54,58-66,71-75,99,120-121H,21-24,31-47H2,1-11H3,(H2,94,122)(H,102,123)(H,103,126)(H,104,136)(H,105,127)(H,106,138)(H,107,124)(H,108,132)(H,109,135)(H,110,129)(H,111,133)(H,112,137)(H,113,128)(H,114,125)(H,115,130)(H,116,139)(H,117,134)(H,118,131)(H,141,142)(H4,95,96,100)(H4,97,98,101)/t51-,52-,53+,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-,75-/m0/s1 |
| InChI Key | KGOWNOCWAIJTSZ-DRVNWNPESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C93H142N26O23S |
| Molecular Weight | 2024.40 g/mol |
| Exact Mass | 2023.04618606 g/mol |
| Topological Polar Surface Area (TPSA) | 797.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -7.40 |
| H-Bond Acceptor | 26 |
| H-Bond Donor | 28 |
| Rotatable Bonds | 60 |
| Chickpea Cyclophilin-like antifungal protein |
| P-N-P-R-V-F-F-D-M-T-V-G-G-T-A-A-G-R-F-V |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6211 | 62.11% |
| Caco-2 | - | 0.8614 | 86.14% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.4573 | 45.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8910 | 89.10% |
| CYP3A4 substrate | + | 0.7430 | 74.30% |
| CYP2C9 substrate | - | 0.8066 | 80.66% |
| CYP2D6 substrate | - | 0.8091 | 80.91% |
| CYP3A4 inhibition | - | 0.6908 | 69.08% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | - | 0.7621 | 76.21% |
| CYP2D6 inhibition | - | 0.8747 | 87.47% |
| CYP1A2 inhibition | - | 0.8428 | 84.28% |
| CYP2C8 inhibition | + | 0.7310 | 73.10% |
| CYP inhibitory promiscuity | - | 0.9754 | 97.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7750 | 77.50% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7292 | 72.92% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7825 | 78.25% |
| Acute Oral Toxicity (c) | III | 0.5758 | 57.58% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.7473 | 74.73% |
| Glucocorticoid receptor binding | + | 0.8286 | 82.86% |
| Aromatase binding | + | 0.7886 | 78.86% |
| PPAR gamma | + | 0.7618 | 76.18% |
| Honey bee toxicity | - | 0.6880 | 68.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8963 | 89.63% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.98% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.84% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.38% | 89.63% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.06% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.91% | 96.67% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 98.66% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.84% | 85.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.68% | 98.24% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.51% | 98.94% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 97.26% | 96.03% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.23% | 95.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 96.88% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.64% | 91.81% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 96.42% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.29% | 90.17% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 96.13% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.90% | 93.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.76% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.44% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.01% | 94.45% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.87% | 82.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.63% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.58% | 97.23% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.55% | 95.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.47% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.12% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.74% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.26% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.65% | 93.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.60% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.42% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.01% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.84% | 90.71% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.83% | 88.42% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.77% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.23% | 96.85% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.97% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.92% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.87% | 96.00% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 90.68% | 99.77% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.20% | 98.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.95% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.26% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.66% | 89.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.60% | 90.08% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.93% | 92.80% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 87.90% | 93.10% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 87.63% | 98.89% |
| CHEMBL5028 | O14672 | ADAM10 | 87.59% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.34% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.79% | 95.89% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 86.01% | 98.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.61% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.26% | 98.75% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.52% | 97.50% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 82.34% | 97.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.03% | 95.89% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.34% | 99.23% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 80.32% | 88.10% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.25% | 82.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.20% | 88.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.13% | 95.38% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.02% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Cicer arietinum |
| PubChem | 16130919 |
| LOTUS | LTS0163216 |
| wikiData | Q105140895 |