Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 588.6 BDBM50239157

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

Found 3 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-V/beta-5 (Homo sapiens (Human))	BDBM50239157 (CHEMBL4070666) Show SMILES CC(C)[C@H]1N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O |r| Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19-,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	120	n/a	n/a	n/a	n/a	n/a	n/a
Jiangnan University Curated by ChEMBL					Assay Description Antagonist activity at integrin alphaVbeta5 (unknown origin) expressed in HT-29 cells assessed as reduction in cell adhesion to vitronectin after 2 h...				Bioorg Med Chem Lett 27: 1911-1913 (2017) Article DOI: 10.1016/j.bmcl.2017.03.035 BindingDB Entry DOI: 10.7270/Q2HT2RGP
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM50239157 (CHEMBL4070666) Show SMILES CC(C)[C@H]1N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O |r| Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19-,22+/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a	n/a
Jiangnan University Curated by ChEMBL					Assay Description Antagonist activity at integrin alphaVbeta3 (unknown origin) expressed in HEK293 cells assessed as reduction in cell adhesion to fibrinogen after 2 h...				Bioorg Med Chem Lett 27: 1911-1913 (2017) Article DOI: 10.1016/j.bmcl.2017.03.035 BindingDB Entry DOI: 10.7270/Q2HT2RGP
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3/beta-5 (Homo sapiens (Human))	BDBM50239157 (CHEMBL4070666) Show SMILES CC(C)[C@H]1N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O |r| Show InChI InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19-,22+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	370	n/a	n/a	n/a	n/a	n/a	n/a
Jiangnan University Curated by ChEMBL					Assay Description Inhibitory activity against beta-lactamase renal dipeptidase				Bioorg Med Chem Lett 27: 1911-1913 (2017) Article DOI: 10.1016/j.bmcl.2017.03.035 BindingDB Entry DOI: 10.7270/Q2HT2RGP
					More data for this Ligand-Target Pair