Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 513.6 BDBM50419624

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

Found 5 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
Collagenase 3 (Homo sapiens (Human))	BDBM50419624 (CHEMBL1940311) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.79,-8.71,;10.8,-7.2,;10.78,-5.67,;12.09,-4.89,;14.21,-5.31,;14.25,-7.49,;12.12,-7.93,;13.42,-7.16,;13.4,-5.65,;9.49,-7.98,;8.15,-8.74,;6.82,-9.5,;5.49,-8.72,;4.15,-9.48,;4.14,-11.02,;2.8,-11.78,;1.47,-11,;1.48,-9.47,;.15,-8.69,;-1.19,-9.45,;-1.19,-11,;.14,-11.77,;-2.52,-8.68,;-2.52,-7.13,;-3.86,-9.44,;-5.19,-8.67,;-5.18,-7.13,;-6.51,-6.35,;-7.85,-7.11,;-7.86,-8.65,;-6.53,-9.44,;-9.18,-6.33,;-9.17,-4.78,;-10.53,-7.09,;-12.07,-7.08,;-11.31,-8.42,;5.48,-11.8,;6.81,-11.03,)| Show InChI InChI=1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of recombinant human MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
					More data for this Ligand-Target Pair
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50419624 (CHEMBL1940311) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.79,-8.71,;10.8,-7.2,;10.78,-5.67,;12.09,-4.89,;14.21,-5.31,;14.25,-7.49,;12.12,-7.93,;13.42,-7.16,;13.4,-5.65,;9.49,-7.98,;8.15,-8.74,;6.82,-9.5,;5.49,-8.72,;4.15,-9.48,;4.14,-11.02,;2.8,-11.78,;1.47,-11,;1.48,-9.47,;.15,-8.69,;-1.19,-9.45,;-1.19,-11,;.14,-11.77,;-2.52,-8.68,;-2.52,-7.13,;-3.86,-9.44,;-5.19,-8.67,;-5.18,-7.13,;-6.51,-6.35,;-7.85,-7.11,;-7.86,-8.65,;-6.53,-9.44,;-9.18,-6.33,;-9.17,-4.78,;-10.53,-7.09,;-12.07,-7.08,;-11.31,-8.42,;5.48,-11.8,;6.81,-11.03,)| Show InChI InChI=1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.31E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MMP2 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
					More data for this Ligand-Target Pair
Matrix metalloproteinase-14 (Homo sapiens (Human))	BDBM50419624 (CHEMBL1940311) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.79,-8.71,;10.8,-7.2,;10.78,-5.67,;12.09,-4.89,;14.21,-5.31,;14.25,-7.49,;12.12,-7.93,;13.42,-7.16,;13.4,-5.65,;9.49,-7.98,;8.15,-8.74,;6.82,-9.5,;5.49,-8.72,;4.15,-9.48,;4.14,-11.02,;2.8,-11.78,;1.47,-11,;1.48,-9.47,;.15,-8.69,;-1.19,-9.45,;-1.19,-11,;.14,-11.77,;-2.52,-8.68,;-2.52,-7.13,;-3.86,-9.44,;-5.19,-8.67,;-5.18,-7.13,;-6.51,-6.35,;-7.85,-7.11,;-7.86,-8.65,;-6.53,-9.44,;-9.18,-6.33,;-9.17,-4.78,;-10.53,-7.09,;-12.07,-7.08,;-11.31,-8.42,;5.48,-11.8,;6.81,-11.03,)| Show InChI InChI=1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
					More data for this Ligand-Target Pair
Macrophage metalloelastase (Homo sapiens (Human))	BDBM50419624 (CHEMBL1940311) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.79,-8.71,;10.8,-7.2,;10.78,-5.67,;12.09,-4.89,;14.21,-5.31,;14.25,-7.49,;12.12,-7.93,;13.42,-7.16,;13.4,-5.65,;9.49,-7.98,;8.15,-8.74,;6.82,-9.5,;5.49,-8.72,;4.15,-9.48,;4.14,-11.02,;2.8,-11.78,;1.47,-11,;1.48,-9.47,;.15,-8.69,;-1.19,-9.45,;-1.19,-11,;.14,-11.77,;-2.52,-8.68,;-2.52,-7.13,;-3.86,-9.44,;-5.19,-8.67,;-5.18,-7.13,;-6.51,-6.35,;-7.85,-7.11,;-7.86,-8.65,;-6.53,-9.44,;-9.18,-6.33,;-9.17,-4.78,;-10.53,-7.09,;-12.07,-7.08,;-11.31,-8.42,;5.48,-11.8,;6.81,-11.03,)| Show InChI InChI=1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MMP12 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
					More data for this Ligand-Target Pair
Matrix metalloproteinase-9 (Homo sapiens (Human))	BDBM50419624 (CHEMBL1940311) Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C(=O)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.79,-8.71,;10.8,-7.2,;10.78,-5.67,;12.09,-4.89,;14.21,-5.31,;14.25,-7.49,;12.12,-7.93,;13.42,-7.16,;13.4,-5.65,;9.49,-7.98,;8.15,-8.74,;6.82,-9.5,;5.49,-8.72,;4.15,-9.48,;4.14,-11.02,;2.8,-11.78,;1.47,-11,;1.48,-9.47,;.15,-8.69,;-1.19,-9.45,;-1.19,-11,;.14,-11.77,;-2.52,-8.68,;-2.52,-7.13,;-3.86,-9.44,;-5.19,-8.67,;-5.18,-7.13,;-6.51,-6.35,;-7.85,-7.11,;-7.86,-8.65,;-6.53,-9.44,;-9.18,-6.33,;-9.17,-4.78,;-10.53,-7.09,;-12.07,-7.08,;-11.31,-8.42,;5.48,-11.8,;6.81,-11.03,)| Show InChI InChI=1S/C31H35N3O4/c35-29(32-26-14-19-34(20-15-26)30(36)24-3-4-24)23-5-9-28(10-6-23)38-27-7-1-22(2-8-27)11-16-31(37)21-33-17-12-25(31)13-18-33/h1-2,5-10,24-26,37H,3-4,12-15,17-21H2,(H,32,35)/t31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of MMP9 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis				Bioorg Med Chem Lett 22: 271-7 (2011) Article DOI: 10.1016/j.bmcl.2011.11.034 BindingDB Entry DOI: 10.7270/Q20R9PTN
					More data for this Ligand-Target Pair