BDBM260681 US9533985, 69

SMILES: Cn1c2cnccc2c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(cc4)C4=CCNCC4)cc3F)C(O)=O)cc2)c1=O

InChI Key: InChIKey=JZNIXBUMPQZIJY-LJAQVGFWSA-N

Data: 3 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 3 hits for monomerid = 260681   

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
Mucosal addressin cell adhesion molecule 1 (MAdCAM-1)/Alpha-4 Beta-7 Integrin (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260681 (US9533985, 69) Show SMILES Cn1c2cnccc2c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(cc4)C4=CCNCC4)cc3F)C(O)=O)cc2)c1=O |r,t:37| Show InChI InChI=1S/C35H30F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-10,12,15,17-19,29,38,41H,11,13-14,16H2,1H3,(H,40,44)(H,46,47)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.210	n/a	n/a	n/a	n/a	9.6	4
EA Pharma Co., Ltd. US Patent					Assay Description The ability of test substances to inhibit the binding of a human B cell line, RPMI-8866, which is known to express α4β7 integrin, to MAdCA...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair
Mucosal addressin cell adhesion molecule 1 (MAdCAM-1)/Alpha-4 Beta-7 Integrin (Mus musculus (Mouse)-Homo sapiens (Human))	BDBM260681 (US9533985, 69) Show SMILES Cn1c2cnccc2c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(cc4)C4=CCNCC4)cc3F)C(O)=O)cc2)c1=O |r,t:37| Show InChI InChI=1S/C35H30F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-10,12,15,17-19,29,38,41H,11,13-14,16H2,1H3,(H,40,44)(H,46,47)/t29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.30	n/a	n/a	n/a	n/a	9.6	4
EA Pharma Co., Ltd. US Patent					Assay Description The ability of test substances to inhibit the binding of a human B cell line, RPMI-8866, which is known to express α4β7 integrin, to MAdCA...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair
Vascular cell adhesion protein 1 (VCAM-1)/Alpha-4 Beta-1 Integrin (Homo sapiens (Human))	BDBM260681 (US9533985, 69) Show SMILES Cn1c2cnccc2c(=O)n(-c2ccc(C[C@H](NC(=O)c3c(F)cc(NS(=O)(=O)c4ccc(cc4)C4=CCNCC4)cc3F)C(O)=O)cc2)c1=O |r,t:37| Show InChI InChI=1S/C35H30F2N6O7S/c1-42-30-19-39-15-12-26(30)33(45)43(35(42)48)24-6-2-20(3-7-24)16-29(34(46)47)40-32(44)31-27(36)17-23(18-28(31)37)41-51(49,50)25-8-4-21(5-9-25)22-10-13-38-14-11-22/h2-10,12,15,17-19,29,38,41H,11,13-14,16H2,1H3,(H,40,44)(H,46,47)/t29-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	31	n/a	n/a	n/a	n/a	9.6	4
EA Pharma Co., Ltd. US Patent					Assay Description The ability of test substances to inhibit the binding of a human T-cell line, Jurkat, which is known to express α4β1 integrin, to VCAM-1 w...				US Patent US9533985 (2017) BindingDB Entry DOI: 10.7270/Q20C4TQ8
					More data for this Ligand-Target Pair