Found 22 hits for monomerid = 50418802 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)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | <1.00E+4 | 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 | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP2C19 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Matrix metalloproteinase-9
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 |
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 | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
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 CYP2D6 |
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 | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | 7.94E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C19 |
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 | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | <1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 |
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 | |
Cytochrome P450 1A
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB MMDB
Reactome pathway KEGG
B.MOAD DrugBank 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 CYP1A2 |
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 (MMP14)
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | |
Matrix metalloproteinase-12 (MMP12)
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human recombinant MMP13 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala-Dap(Dnp)-NH2 substrate |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
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 CYP2D6 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of CYP2C9 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB MMDB
Reactome pathway KEGG
B.MOAD DrugBank 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 CYP1A2 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Inhibition of human ERG |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP3A4 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP2D6 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP2C9 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 1A
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/m0/s1 | PDB MMDB
Reactome pathway KEGG
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| n/a | n/a | >5.01E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description Time dependent inhibition of CYP1A2 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 CYP2C19 |
Bioorg Med Chem Lett 21: 4215-9 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.075 BindingDB Entry DOI: 10.7270/Q2WH2R89 |
More data for this Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418802
(CHEMBL1796298)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.0,wD:1.10,(4.69,-4.9,;3.94,-6.24,;5.47,-6.23,;6.25,-7.56,;5.48,-8.9,;3.94,-8.9,;3.17,-7.57,;4.49,-6.79,;4.89,-8.27,;3.17,-4.9,;2.4,-3.58,;1.62,-2.24,;.08,-2.24,;-.69,-.91,;.09,.42,;-.68,1.76,;-2.23,1.76,;-2.99,.43,;-4.53,.43,;-5.3,1.76,;-4.54,3.09,;-2.99,3.09,;-6.84,1.75,;-7.61,3.08,;-7.61,.41,;-9.15,.41,;-9.92,1.74,;-9.15,3.08,;-9.92,4.41,;-11.47,4.4,;-12.25,3.06,;-11.47,1.73,;1.62,.43,;2.39,-.9,)| Show InChI InChI=1S/C27H26N4O3/c32-26(29-17-23-10-14-28-19-30-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-13-27(33)18-31-15-11-22(27)12-16-31/h1-8,10,14,19,22,33H,11-12,15-18H2,(H,29,32)/t27-/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 | 100 | 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 | |