BDBM50060235 (5S,8R,13R,15aS)-8-Benzoylamino-5-hydroxymethyl-4,7,15-trioxo-tetradecahydro-10,11-dithia-3a,6,14-triaza-cyclopentacyclotetradecene-13-carboxylic acid::CHEMBL325911

SMILES: OC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)c1ccccc1

InChI Key: InChIKey=BHZFFFDMZBHXBW-VGWMRTNUSA-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 = 50060235   

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
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50060235 ((5S,8R,13R,15aS)-8-Benzoylamino-5-hydroxymethyl-4,...) Show SMILES OC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C21H26N4O7S2/c26-9-13-20(30)25-8-4-7-16(25)19(29)24-15(21(31)32)11-34-33-10-14(18(28)22-13)23-17(27)12-5-2-1-3-6-12/h1-3,5-6,13-16,26H,4,7-11H2,(H,22,28)(H,23,27)(H,24,29)(H,31,32)/t13-,14-,15-,16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of fluorescently labeled alpha4-beta1 positive Ramos cells binding to immobilized VCAM-1.				J Med Chem 40: 3359-68 (1997) Article DOI: 10.1021/jm970175s BindingDB Entry DOI: 10.7270/Q298889J
					More data for this Ligand-Target Pair
Fibronectin receptor beta/Integrin alpha-4 (Homo sapiens (Human))	BDBM50060235 ((5S,8R,13R,15aS)-8-Benzoylamino-5-hydroxymethyl-4,...) Show SMILES OC[C@@H]1NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(O)=O)NC(=O)c1ccccc1 Show InChI InChI=1S/C21H26N4O7S2/c26-9-13-20(30)25-8-4-7-16(25)19(29)24-15(21(31)32)11-34-33-10-14(18(28)22-13)23-17(27)12-5-2-1-3-6-12/h1-3,5-6,13-16,26H,4,7-11H2,(H,22,28)(H,23,27)(H,24,29)(H,31,32)/t13-,14-,15-,16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	134	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Inhibition of purified alpha-4 beta-1 binding to VCAM-1 was determined in an ELISA assay.				J Med Chem 40: 3359-68 (1997) Article DOI: 10.1021/jm970175s BindingDB Entry DOI: 10.7270/Q298889J
					More data for this Ligand-Target Pair