Found 44 hits of Enzyme Inhibition Constant Data 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)) | BDBM50418801
(CHEMBL1796295)Show SMILES O=C(NCc1ccncc1)c1ccc(Oc2ccc(\C=C\C3=CN4CCC3CC4)cc2)cc1 |t:22,(39.46,-27.16,;40.24,-28.49,;39.47,-29.83,;37.93,-29.83,;37.15,-28.5,;37.93,-27.17,;37.15,-25.84,;35.61,-25.84,;34.85,-27.19,;35.62,-28.51,;41.78,-28.49,;42.55,-29.81,;44.08,-29.81,;44.85,-28.48,;46.39,-28.49,;47.16,-29.82,;46.39,-31.15,;47.16,-32.49,;48.7,-32.49,;49.47,-33.82,;51.01,-33.82,;51.79,-35.15,;53.32,-35.14,;54.1,-36.47,;53.33,-37.82,;51.78,-37.82,;51.01,-36.49,;52.34,-35.7,;52.74,-37.19,;49.47,-31.14,;48.7,-29.81,;44.08,-27.15,;42.54,-27.16,)| Show InChI InChI=1S/C28H27N3O2/c32-28(30-19-22-11-15-29-16-12-22)24-5-9-27(10-6-24)33-26-7-2-21(3-8-26)1-4-25-20-31-17-13-23(25)14-18-31/h1-12,15-16,20,23H,13-14,17-19H2,(H,30,32)/b4-1+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 63.1 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418824
(CHEMBL1738748)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 |r,wU:1.0,wD:1.10,THB:0:1:4.5:7.8,9:1:4.5:7.8,(1.3,.14,;.25,-.49,;1.76,-2.89,;-.88,-3.53,;.22,-2.89,;.22,-1.61,;-.88,-.99,;-1.96,-1.61,;-1.96,-2.89,;-1.09,.29,;-2.43,1.05,;-3.77,1.82,;-5.1,1.04,;-6.44,1.8,;-6.45,3.34,;-7.78,4.11,;-7.79,5.65,;-9.12,6.42,;-9.13,7.96,;-7.8,8.73,;-6.46,7.96,;-6.46,6.42,;-7.8,10.27,;-8.86,10.89,;-6.46,11.04,;-6.46,12.58,;-5.13,13.35,;-5.12,14.89,;-3.79,15.66,;-2.46,14.89,;-2.46,13.35,;-3.79,12.58,;-5.12,4.12,;-3.78,3.36,)| Show InChI InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 79.4 | 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 | 
3D Structure (crystal) |
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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418803
(CHEMBL1796296)Show SMILES OC1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 |(2.31,-40.59,;1.55,-41.94,;3.09,-41.93,;3.86,-43.26,;3.09,-44.6,;1.55,-44.6,;.78,-43.27,;2.1,-42.49,;2.5,-43.97,;.78,-40.6,;.01,-39.27,;-.77,-37.94,;-2.31,-37.94,;-3.08,-36.6,;-2.31,-35.27,;-3.08,-33.93,;-4.62,-33.93,;-5.39,-35.26,;-6.93,-35.26,;-7.69,-33.94,;-6.93,-32.61,;-5.39,-32.6,;-9.24,-33.94,;-10.01,-32.61,;-10,-35.28,;-11.56,-35.28,;-12.33,-33.95,;-11.56,-32.62,;-12.33,-31.28,;-13.87,-31.29,;-14.64,-32.63,;-13.87,-33.96,;-.77,-35.26,;0,-36.59,)| Show InChI InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 126 | 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 |
3D Structure (crystal) |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418804
(CHEMBL1796301)Show SMILES OC1(CN2CCC1CC2)\C=C\c1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |(46.73,-2.15,;45.97,-3.49,;47.5,-3.49,;48.28,-4.82,;47.51,-6.16,;45.96,-6.16,;45.19,-4.83,;46.52,-4.04,;46.92,-5.53,;45.2,-2.15,;43.67,-2.17,;42.89,-.84,;41.35,-.84,;40.58,.5,;41.36,1.83,;40.59,3.16,;39.05,3.16,;38.28,1.83,;36.74,1.83,;35.97,3.16,;36.73,4.49,;38.28,4.49,;34.43,3.15,;33.66,4.49,;33.66,1.82,;32.12,1.81,;31.35,3.14,;32.12,4.48,;31.35,5.81,;29.81,5.81,;29.04,4.46,;29.82,3.13,;42.89,1.83,;43.67,.5,)| Show InChI InChI=1S/C27H28N4O3/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/h1-10,13-14,19,22,33H,11-12,15-18H2,(H,29,32)/b13-9+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 251 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418805
(CHEMBL1796297)Show SMILES O[C@@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 |r,wU:1.10,wD:1.0,(30.35,-41.84,;29.6,-43.18,;31.13,-43.17,;31.91,-44.5,;31.14,-45.84,;29.6,-45.84,;28.83,-44.51,;30.15,-43.73,;30.55,-45.21,;28.83,-41.84,;28.05,-40.52,;27.28,-39.18,;25.74,-39.18,;24.97,-37.85,;25.75,-36.52,;24.98,-35.18,;23.43,-35.18,;22.67,-36.51,;21.13,-36.51,;20.36,-35.18,;21.12,-33.85,;22.67,-33.85,;18.82,-35.19,;18.05,-33.86,;18.05,-36.53,;16.51,-36.53,;15.74,-35.2,;16.51,-33.86,;15.74,-32.53,;14.19,-32.54,;13.43,-33.88,;14.21,-35.21,;27.28,-36.51,;28.05,-37.84,)| Show InChI InChI=1S/C28H27N3O3/c32-27(30-19-22-10-15-29-16-11-22)23-3-7-26(8-4-23)34-25-5-1-21(2-6-25)9-14-28(33)20-31-17-12-24(28)13-18-31/h1-8,10-11,15-16,24,33H,12-13,17-20H2,(H,30,32)/t28-/m1/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 | 316 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418806
(CHEMBL1796299)Show SMILES O[C@@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |r,wU:1.10,wD:1.0,(17.03,-2.51,;16.27,-3.86,;17.81,-3.85,;18.58,-5.18,;17.81,-6.52,;16.27,-6.52,;15.5,-5.19,;16.82,-4.4,;17.22,-5.89,;15.5,-2.52,;14.73,-1.19,;13.96,.14,;12.41,.14,;11.64,1.48,;12.42,2.81,;11.65,4.14,;10.11,4.14,;9.34,2.81,;7.8,2.82,;7.03,4.14,;7.79,5.47,;9.34,5.47,;5.49,4.13,;4.72,5.47,;4.73,2.8,;3.18,2.79,;2.41,4.13,;3.18,5.46,;2.41,6.79,;.87,6.79,;.1,5.44,;.88,4.11,;13.95,2.81,;14.73,1.49,)| 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-/m1/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 | 398 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418822
(CHEMBL1796303)Show SMILES O=C(NCc1ccncn1)c1ccc(Oc2ccc(\C=C\C3=CN4CCC3CC4)cc2)cc1 |t:22,(15.03,-12.26,;15.81,-13.59,;15.04,-14.93,;13.5,-14.94,;12.72,-13.6,;13.5,-12.27,;12.73,-10.94,;11.18,-10.94,;10.42,-12.29,;11.19,-13.61,;17.35,-13.59,;18.12,-14.91,;19.66,-14.91,;20.42,-13.59,;21.96,-13.59,;22.73,-14.92,;21.96,-16.25,;22.73,-17.59,;24.27,-17.59,;25.04,-18.91,;26.58,-18.9,;27.35,-20.24,;28.88,-20.23,;29.65,-21.56,;28.88,-22.91,;27.34,-22.91,;26.57,-21.57,;27.9,-20.79,;28.29,-22.28,;25.04,-16.24,;24.27,-14.91,;19.65,-12.25,;18.11,-12.26,)| Show InChI InChI=1S/C27H26N4O2/c32-27(29-17-24-11-14-28-19-30-24)22-5-9-26(10-6-22)33-25-7-2-20(3-8-25)1-4-23-18-31-15-12-21(23)13-16-31/h1-11,14,18-19,21H,12-13,15-17H2,(H,29,32)/b4-1+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 501 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418825
(CHEMBL1796300)Show SMILES OC1(CCc2ccc(Oc3ccc(cc3)C(=O)NCc3ccncn3)cc2)CN2CCC1CC2 |(30.38,-.34,;29.62,-1.68,;28.85,-.34,;27.32,-.35,;26.55,.97,;25,.98,;24.23,2.31,;25.01,3.64,;24.24,4.98,;22.7,4.98,;21.93,3.65,;20.39,3.65,;19.62,4.97,;20.38,6.3,;21.93,6.31,;18.08,4.97,;17.31,6.3,;17.32,3.63,;15.77,3.63,;15,4.96,;15.77,6.29,;15,7.64,;13.46,7.62,;12.69,6.27,;13.47,4.95,;26.54,3.65,;27.32,2.32,;31.16,-1.67,;31.93,-3,;31.16,-4.35,;29.62,-4.35,;28.85,-3.01,;30.17,-2.23,;30.57,-3.72,)| Show InChI InChI=1S/C27H30N4O3/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,9,11-13,15-18H2,(H,29,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.51E+3 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418807
(CHEMBL1796302)Show SMILES COC1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccncn2)cc1 |(9.05,-20.64,;7.51,-20.65,;6.76,-21.99,;8.29,-21.99,;9.07,-23.31,;8.3,-24.66,;6.76,-24.66,;5.98,-23.33,;7.31,-22.54,;7.71,-24.03,;5.98,-20.66,;5.21,-19.33,;4.44,-18,;2.9,-18,;2.13,-16.66,;2.9,-15.33,;2.13,-14,;.59,-14,;-.17,-15.33,;-1.71,-15.32,;-2.48,-14,;-1.72,-12.67,;-.18,-12.66,;-4.02,-14,;-4.8,-12.67,;-4.79,-15.34,;-6.33,-15.35,;-7.1,-14.01,;-6.33,-12.68,;-7.1,-11.35,;-8.65,-11.35,;-9.41,-12.7,;-8.63,-14.03,;4.44,-15.32,;5.21,-16.65,)| Show InChI InChI=1S/C28H28N4O3/c1-34-28(19-32-16-12-23(28)13-17-32)14-10-21-2-6-25(7-3-21)35-26-8-4-22(5-9-26)27(33)30-18-24-11-15-29-20-31-24/h2-9,11,15,20,23H,12-13,16-19H2,1H3,(H,30,33) | 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 | 3.16E+3 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418808
(CHEMBL1796294)Show SMILES CNC(=O)c1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 Show InChI InChI=1S/C21H19N3O3/c1-22-20(25)16-2-6-18(7-3-16)27-19-8-4-17(5-9-19)21(26)24-14-15-10-12-23-13-11-15/h2-13H,14H2,1H3,(H,22,25)(H,24,26) | 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 | 5.01E+3 | 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 1A2
(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 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 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
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 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
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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM46421
(4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzeneca...)Show InChI InChI=1S/C20H18N2O2/c1-15-2-6-18(7-3-15)24-19-8-4-17(5-9-19)20(23)22-14-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
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 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 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
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 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)) | BDBM50418809
(CHEMBL1796291)Show SMILES [O-][N+](=O)c1ccc(Oc2ccc(cc2)C(=O)NCc2ccncc2)cc1 Show InChI InChI=1S/C19H15N3O4/c23-19(21-13-14-9-11-20-12-10-14)15-1-5-17(6-2-15)26-18-7-3-16(4-8-18)22(24)25/h1-12H,13H2,(H,21,23) | 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 | 2.00E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418812
(CHEMBL1796279)Show InChI InChI=1S/C20H18N2O2/c1-15-4-8-18(9-5-15)24-19-10-6-17(7-11-19)20(23)22-14-16-3-2-12-21-13-16/h2-13H,14H2,1H3,(H,22,23) | 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 | 2.51E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418826
(CHEMBL1607077)Show InChI InChI=1S/C19H16N2O2/c22-19(21-14-15-10-12-20-13-11-15)16-6-8-18(9-7-16)23-17-4-2-1-3-5-17/h1-13H,14H2,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.51E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418811
(CHEMBL1796281)Show InChI InChI=1S/C22H21NO3/c1-16-6-10-19(11-7-16)26-20-12-8-18(9-13-20)22(24)23-15-17-4-3-5-21(14-17)25-2/h3-14H,15H2,1-2H3,(H,23,24) | 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 | 2.51E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418810
(CHEMBL1796287)Show InChI InChI=1S/C15H15NO2/c1-11-3-7-13(8-4-11)18-14-9-5-12(6-10-14)15(17)16-2/h3-10H,1-2H3,(H,16,17) | 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 | 2.51E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418813
(CHEMBL1796285)Show InChI InChI=1S/C16H17NO3/c1-12-2-6-14(7-3-12)20-15-8-4-13(5-9-15)16(19)17-10-11-18/h2-9,18H,10-11H2,1H3,(H,17,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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AffyNet
| Purchase
CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.16E+4 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418827
(CHEMBL1796289)Show InChI InChI=1S/C19H16N2O/c22-19(21-14-15-10-12-20-13-11-15)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13H,14H2,(H,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.98E+4 | 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 | |
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 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
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
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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 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
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
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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
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| 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 1A2
(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
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| CHEMBL
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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
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| CHEMBL
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| 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418815
(CHEMBL1796282)Show InChI InChI=1S/C21H20N2O2/c1-16-3-7-19(8-4-16)25-20-9-5-18(6-10-20)21(24)23(2)15-17-11-13-22-14-12-17/h3-14H,15H2,1-2H3 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
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| 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 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418814
(CHEMBL1796284)Show InChI InChI=1S/C21H25NO2/c1-16-7-11-19(12-8-16)24-20-13-9-18(10-14-20)21(23)22-15-17-5-3-2-4-6-17/h7-14,17H,2-6,15H2,1H3,(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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antibodypedia
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| CHEMBL
PC cid
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| 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 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 | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM46421
(4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzeneca...)Show InChI InChI=1S/C20H18N2O2/c1-15-2-6-18(7-3-15)24-19-8-4-17(5-9-19)20(23)22-14-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
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| Article
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| 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 MMP2 |
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)) | BDBM50418816
(CHEMBL1796290)Show InChI InChI=1S/C21H20N2O2/c24-21(23-16-18-10-13-22-14-11-18)19-6-8-20(9-7-19)25-15-12-17-4-2-1-3-5-17/h1-11,13-14H,12,15-16H2,(H,23,24) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
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UniChem
| Article
PubMed
| n/a | n/a | >1.00E+5 | 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 | |
Matrix metalloproteinase-14
(Homo sapiens (Human)) | BDBM46421
(4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzeneca...)Show InChI InChI=1S/C20H18N2O2/c1-15-2-6-18(7-3-15)24-19-8-4-17(5-9-19)20(23)22-14-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,22,23) | PDB
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of MMP14 |
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)) | BDBM50418817
(CHEMBL1703805)Show InChI InChI=1S/C20H18N2O2/c23-20(22-14-16-10-12-21-13-11-16)18-6-8-19(9-7-18)24-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H,22,23) | PDB
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CHEMBL
PC cid
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| Article
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| n/a | n/a | >1.00E+5 | 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 | |
Macrophage metalloelastase
(Homo sapiens (Human)) | BDBM46421
(4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzeneca...)Show InChI InChI=1S/C20H18N2O2/c1-15-2-6-18(7-3-15)24-19-8-4-17(5-9-19)20(23)22-14-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,22,23) | PDB
MMDB
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PC cid
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of MMP12 |
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)) | BDBM46421
(4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzeneca...)Show InChI InChI=1S/C20H18N2O2/c1-15-2-6-18(7-3-15)24-19-8-4-17(5-9-19)20(23)22-14-16-10-12-21-13-11-16/h2-13H,14H2,1H3,(H,22,23) | PDB
MMDB
Reactome pathway
KEGG
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PC cid
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| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of MMP9 |
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)) | BDBM50418818
(CHEMBL1796293)Show InChI InChI=1S/C20H15N3O2/c21-13-17-3-1-2-4-19(17)25-18-7-5-16(6-8-18)20(24)23-14-15-9-11-22-12-10-15/h1-12H,14H2,(H,23,24) | 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 | >3.98E+5 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418828
(CHEMBL1796292)Show SMILES COc1cc(Oc2ccc(cc2)C(=O)NCc2ccncc2)ccc1[N+]([O-])=O Show InChI InChI=1S/C20H17N3O5/c1-27-19-12-17(6-7-18(19)23(25)26)28-16-4-2-15(3-5-16)20(24)22-13-14-8-10-21-11-9-14/h2-12H,13H2,1H3,(H,22,24) | 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 | >3.98E+5 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418820
(CHEMBL1796280)Show InChI InChI=1S/C21H19NO2/c1-16-7-11-19(12-8-16)24-20-13-9-18(10-14-20)21(23)22-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,22,23) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >3.98E+5 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418823
(CHEMBL1796283)Show InChI InChI=1S/C21H20N2O2/c1-16-2-6-19(7-3-16)25-20-8-4-18(5-9-20)21(24)23-15-12-17-10-13-22-14-11-17/h2-11,13-14H,12,15H2,1H3,(H,23,24) | 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 | >3.98E+5 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418819
(CHEMBL1796286)Show InChI InChI=1S/C19H24N2O2/c1-15-5-9-17(10-6-15)23-18-11-7-16(8-12-18)19(22)20-13-4-14-21(2)3/h5-12H,4,13-14H2,1-3H3,(H,20,22) | 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 | >3.98E+5 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50418821
(CHEMBL1796288)Show InChI InChI=1S/C14H14N2O2/c1-18-13-4-2-12(3-5-13)14(17)16-10-11-6-8-15-9-7-11/h2-9H,10H2,1H3,(H,16,17) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+6 | 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 | |
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