BDBM50070619 (S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S)-2-[(isoquinoline-3-carbonyl)-amino]-4-methyl-pentanoylamino}-succinamic acid::CHEMBL409117::N-(1-Carbamoyl-2-hydroxy-propyl)-3-{2-[(isoquinoline-3-carbonyl)-amino]-4-methyl-pentanoylamino}-succinamic acid

SMILES: CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O

InChI Key: InChIKey=GOLYEGCKLDWVDE-SBFOQGNTSA-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 = 50070619   

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 beta-7 (Homo sapiens (Human))	BDBM50070619 ((S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O Show InChI InChI=1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Inhibition of alpha4-beta7 interaction to mucosal addressin cell adhesion molecule-1 (MAdCAM-1) was determined				J Med Chem 46: 5752-62 (2003) Article DOI: 10.1021/jm020487h BindingDB Entry DOI: 10.7270/Q2V1246T
					More data for this Ligand-Target Pair
Integrin α4β7 (Homo sapiens (Human))	BDBM50070619 ((S)-N-((1S,2R)-1-Carbamoyl-2-hydroxy-propyl)-3-{(S...) Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2cn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O Show InChI InChI=1S/C24H31N5O7/c1-12(2)8-17(27-22(34)16-9-14-6-4-5-7-15(14)11-26-16)23(35)28-18(10-19(31)32)24(36)29-20(13(3)30)21(25)33/h4-7,9,11-13,17-18,20,30H,8,10H2,1-3H3,(H2,25,33)(H,27,34)(H,28,35)(H,29,36)(H,31,32)/t13-,17+,18+,20+/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.65E+5	n/a	n/a	n/a	n/a	n/a	n/a
Technische Universität München Curated by ChEMBL					Assay Description Inhibition of alpha-4-beta-7/MAdCAM interactions				J Med Chem 44: 2586-92 (2001) BindingDB Entry DOI: 10.7270/Q2JD4W3B
					More data for this Ligand-Target Pair