Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 559.6 BDBM50217427

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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-5/beta-1 (Homo sapiens (Human))	BDBM50217427 (2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...) Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha5beta1 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50217427 (2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...) Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-5 (Homo sapiens (Human))	BDBM50217427 (2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...) Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alphaVbeta5 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair
Integrin alpha-IIb/beta-3 (Homo sapiens (Human))	BDBM50217427 (2S,3R,5S-3-{2-[1-(3,3-dimethyl-butyryl)-5-(pyridin...) Show SMILES CC(C)(C)CC(=O)N1C[C@@H](C[C@H]1CNc1ccccn1)OCC(=O)NC[C@H](NC(=O)C1(C)CCCCC1)C(O)=O Show InChI InChI=1S/C29H45N5O6/c1-28(2,3)15-25(36)34-18-21(14-20(34)16-31-23-10-6-9-13-30-23)40-19-24(35)32-17-22(26(37)38)33-27(39)29(4)11-7-5-8-12-29/h6,9-10,13,20-22H,5,7-8,11-12,14-19H2,1-4H3,(H,30,31)(H,32,35)(H,33,39)(H,37,38)/t20-,21+,22-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Jerini AG Curated by ChEMBL					Assay Description Inhibition of integrin alpha2bbeta3 receptor by ELISA				J Med Chem 50: 3786-94 (2007) Article DOI: 10.1021/jm070002v BindingDB Entry DOI: 10.7270/Q2PG1RFZ
					More data for this Ligand-Target Pair