BDBM50392276 CHEMBL2153644

SMILES: [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O

InChI Key: InChIKey=SXPOKSLVUGPVBG-HRROPSLYSA-N

Data: 4 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 4 hits for monomerid = 50392276   

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
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392276 (CHEMBL2153644) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.28	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta3 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392276 (CHEMBL2153644) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	350	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin expressed in PC3 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB3 (Homo sapiens (Human))	BDBM50392276 (CHEMBL2153644) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Inhibition of vitronectin binding to human alphaVbeta3 integrin over expressed in A2780 cells				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair
ITGAV/ITGB5 (Homo sapiens (Human))	BDBM50392276 (CHEMBL2153644) Show SMILES [#6]-[#6][C@@]1([#8])[#6](=O)-[#8]-[#6]-c2c1cc1-c3nc4ccc(-[#8]-[#6](=O)-[#7]-5-[#6]-[#6]-[#7](-[#6]-[#6]-5)-[#6](=O)-c5ccc(-[#6]-[#8]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](=O)-[#7]-6-[#6]-[#6]-[#7](-[#6]-[#6]-6)-c6cccc(c6)\[#7]=[#6]-6/[#7]-[#6]-[#6]-[#6]-[#7]-6)-[#6](-[#8])=O)cc5)cc4cc3-[#6]-n1c2=O |r| Show InChI InChI=1S/C53H56N10O12/c1-2-53(72)40-28-43-45-35(29-63(43)47(66)39(40)31-73-49(53)69)25-34-26-38(11-12-41(34)57-45)75-52(71)62-23-21-61(22-24-62)46(65)33-9-7-32(8-10-33)30-74-51(70)58-42(48(67)68)13-14-44(64)60-19-17-59(18-20-60)37-6-3-5-36(27-37)56-50-54-15-4-16-55-50/h3,5-12,25-28,42,72H,2,4,13-24,29-31H2,1H3,(H,58,70)(H,67,68)(H2,54,55,56)/t42-,53-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.05	n/a	n/a	n/a	n/a	n/a	n/a
sigma-tau Industrie Farmaceutiche Riunite SpA Curated by ChEMBL					Assay Description Displacement of [125I]echistatin from integrin alpha5beta5 after 3 hrs by gamma counter				Bioorg Med Chem Lett 22: 6509-12 (2012) Article DOI: 10.1016/j.bmcl.2012.07.061 BindingDB Entry DOI: 10.7270/Q2GM88DW
					More data for this Ligand-Target Pair