Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 473.9 BDBM432102

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

Found 7 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))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Recombinant human vitronectin (R& D Systems, 2308-VN) at 0.25 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-5/beta-6 (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Recombinant human LAP (R&D Systems, 246-LP) diluted to 0.25 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 mM MgCl2, ...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-3 (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Recombinant human vitronectin (R& D Systems, 2308-VN) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2,...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-V/beta-8 (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Recombinant human LAP protein (R&D Systems, Inc, 246-LP) diluted to 0.5 g/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, ...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-5/alpha-V (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Purified human fibronectin (R&D Systems, 1918-FN) diluted to 5 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-5/alpha-8 (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Recombinant mouse nephronectin protein (R&D Systems, Inc, 4298-NP) diluted to 1 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair
Integrin alpha-5/beta-1 [T112H] (Homo sapiens (Human))	BDBM432102 (US10577330, Comparison Compound C11) Show SMILES Cc1cc(Cl)cc([C@@H](CC(O)=O)NC(=O)CNC(=O)c2cccc(NC3=NCCN3)c2)c1O |r,t:25| Show InChI InChI=1S/C22H24ClN5O5/c1-12-7-14(23)9-16(20(12)32)17(10-19(30)31)28-18(29)11-26-21(33)13-3-2-4-15(8-13)27-22-24-5-6-25-22/h2-4,7-9,17,32H,5-6,10-11H2,1H3,(H,26,33)(H,28,29)(H,30,31)(H2,24,25,27)/t17-/m1/s1	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	33	n/a	n/a	n/a	n/a	n/a	n/a
Saint Louis University US Patent					Assay Description Purified human fibronectin (R&D Systems, 1918-FN) diluted to 2 μg/mL in TBS+ buffer (25 mM Tris pH 7.4, 137 mM NaCl, 2.7 mM KCl, 1 mM CaCl2, 1 m...				US Patent US10577330 (2020) BindingDB Entry DOI: 10.7270/Q2862JVR
					More data for this Ligand-Target Pair