BDBM50217423 2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexanecarbonyl)-amino]-ethylcarbamoyl}-methoxy)-2-(pyridin-2-ylaminomethyl)-pyrrolidine-1-carboxylic acid benzyl ester::CHEMBL243949

SMILES: CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O

InChI Key: InChIKey=UZVROHMMUDQAOJ-GVAUOCQISA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50217423   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
ITGA5/ITGB1 (Homo sapiens (Human))	BDBM50217423 (2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...) Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha5beta1 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50217423 (2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...) Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha2bbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50217423 (2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...) Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	880	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50217423 (2S,4R,20S-4-({2-carboxy-2-[(1-methyl-cyclohexaneca...) Show SMILES CC1(CCCCC1)C(=O)N[C@@H](CNC(=O)CO[C@@H]1C[C@@H](CNc2ccccn2)N(C1)C(=O)OCc1ccccc1)C(O)=O Show InChI InChI=1S/C31H41N5O7/c1-31(13-7-3-8-14-31)29(40)35-25(28(38)39)18-34-27(37)21-42-24-16-23(17-33-26-12-6-9-15-32-26)36(19-24)30(41)43-20-22-10-4-2-5-11-22/h2,4-6,9-12,15,23-25H,3,7-8,13-14,16-21H2,1H3,(H,32,33)(H,34,37)(H,35,40)(H,38,39)/t23-,24+,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta5 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair