BDBM50089021 (8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrolidine-2-carbonyl]-amino}-6,14-dioxo-10,11-dithia-7,15-diaza-spiro[4.12]heptadecane-8-carboxylic acid::CHEMBL275603

SMILES: CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1

InChI Key: InChIKey=VAZGXXMURSMRGV-INAZGPRKSA-N

Data: 2 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 2 hits for monomerid = 50089021   

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
Integrin alpha-4/beta-7 (Homo sapiens (Human))	BDBM50089021 ((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089021 ((8R,13R)-13-{[1-Acetyl-3-(4-hydroxy-phenyl)-pyrrol...) Show SMILES CC(=O)N1CCC(C1C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O)c1ccc(O)cc1 Show InChI InChI=1S/C27H36N4O7S2/c1-16(32)31-13-8-19(17-4-6-18(33)7-5-17)22(31)24(35)29-20-14-39-40-15-21(25(36)37)30-26(38)27(9-2-3-10-27)11-12-28-23(20)34/h4-7,19-22,33H,2-3,8-15H2,1H3,(H,28,34)(H,29,35)(H,30,38)(H,36,37)/t19?,20-,21-,22?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Compound was evaluated for VCAM-VLA-4 antagonistic activity using solid phase assay				Bioorg Med Chem Lett 10: 1167-9 (2000) BindingDB Entry DOI: 10.7270/Q2V1241K
					More data for this Ligand-Target Pair