Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Integrin alpha-4' and Ligand = 'BDBM50089019'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibitory concentration of the compound against VLA-4 receptor using human VCAM-VLA-4 binding assay				Bioorg Med Chem Lett 10: 1163-5 (2000) BindingDB Entry DOI: 10.7270/Q2ZS2VR6
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	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))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair
Integrin alpha-4 (Homo sapiens (Human))	BDBM50089019 ((8R,13R)-13-[(S)-2-Amino-3-(4-hydroxy-phenyl)-prop...) Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)C2(CCCC2)CCNC1=O)C(O)=O Show InChI InChI=1S/C23H32N4O6S2/c24-16(11-14-3-5-15(28)6-4-14)19(29)26-17-12-34-35-13-18(21(31)32)27-22(33)23(7-1-2-8-23)9-10-25-20(17)30/h3-6,16-18,28H,1-2,7-13,24H2,(H,25,30)(H,26,29)(H,27,33)(H,31,32)/t16-,17-,18-/m0/s1	PDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
Roche Research Center Curated by ChEMBL					Assay Description Inhibition of VLA-4 binding to recombinant human VCAM using Solid phase assay				Bioorg Med Chem Lett 10: 1171-3 (2000) BindingDB Entry DOI: 10.7270/Q2Q81C9V
					More data for this Ligand-Target Pair