BDBM50026697 CHEMBL1940287

SMILES: COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)cc1OC

InChI Key: InChIKey=BDWCIDSXORGMEX-HKBQPEDESA-N

Data: 2 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 2 hits for monomerid = 50026697   

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
72 kDa type IV collagenase (Homo sapiens (Human))	BDBM50026697 (CHEMBL1940287) Show SMILES COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)cc1OC |r,wU:23.24,(-11.57,-13.27,;-10.23,-14.05,;-8.9,-13.28,;-7.55,-14.06,;-6.22,-13.29,;-6.22,-11.75,;-4.88,-10.98,;-3.54,-11.76,;-2.21,-10.99,;-2.2,-9.45,;-.87,-11.77,;.47,-11,;1.8,-11.78,;1.78,-13.32,;3.11,-14.1,;4.45,-13.33,;4.46,-11.79,;5.8,-11.03,;7.13,-11.82,;7.12,-13.35,;5.79,-14.11,;8.47,-11.05,;9.8,-10.29,;11.11,-9.51,;11.1,-11.03,;11.09,-7.98,;12.4,-7.21,;14.52,-7.63,;14.56,-9.81,;12.43,-10.25,;13.73,-9.47,;13.71,-7.97,;.45,-14.09,;-.88,-13.32,;-7.55,-10.97,;-8.89,-11.74,;-10.22,-10.96,;-11.56,-11.72,)| Show InChI InChI=1S/C31H32N2O5/c1-36-28-12-5-23(19-29(28)37-2)20-32-30(34)24-6-10-27(11-7-24)38-26-8-3-22(4-9-26)13-16-31(35)21-33-17-14-25(31)15-18-33/h3-12,19,25,35H,14-15,17-18,20-21H2,1-2H3,(H,32,34)/t31-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.26E+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
Collagenase 3 (Homo sapiens (Human))	BDBM50026697 (CHEMBL1940287) Show SMILES COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)cc1OC |r,wU:23.24,(-11.57,-13.27,;-10.23,-14.05,;-8.9,-13.28,;-7.55,-14.06,;-6.22,-13.29,;-6.22,-11.75,;-4.88,-10.98,;-3.54,-11.76,;-2.21,-10.99,;-2.2,-9.45,;-.87,-11.77,;.47,-11,;1.8,-11.78,;1.78,-13.32,;3.11,-14.1,;4.45,-13.33,;4.46,-11.79,;5.8,-11.03,;7.13,-11.82,;7.12,-13.35,;5.79,-14.11,;8.47,-11.05,;9.8,-10.29,;11.11,-9.51,;11.1,-11.03,;11.09,-7.98,;12.4,-7.21,;14.52,-7.63,;14.56,-9.81,;12.43,-10.25,;13.73,-9.47,;13.71,-7.97,;.45,-14.09,;-.88,-13.32,;-7.55,-10.97,;-8.89,-11.74,;-10.22,-10.96,;-11.56,-11.72,)| Show InChI InChI=1S/C31H32N2O5/c1-36-28-12-5-23(19-29(28)37-2)20-32-30(34)24-6-10-27(11-7-24)38-26-8-3-22(4-9-26)13-16-31(35)21-33-17-14-25(31)15-18-33/h3-12,19,25,35H,14-15,17-18,20-21H2,1-2H3,(H,32,34)/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	10	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