Chickpea CLAP

Details

• 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): CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NCC(=O)NCC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C4CCCN4C(=O)C(CC(=O)N)NC(=O)C5CCCN5
• SMILES (Isomeric): C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]5CCCN5)O
• 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: 1 reference in papers

Physical and Chemical Properties

• 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

Synonyms

• 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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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%

Plants that contains it

• Cicer arietinum

Cross-Links

• PubChem: 16130919
• LOTUS: LTS0163216
• wikiData: Q105140895