Found 140 hits Enz. Inhib. hit(s) with all data for entry = 50034417 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)) | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026717
(CHEMBL1940278)Show SMILES C[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1)c1ccncc1 |r,wU:18.19,1.0,(18.05,-6.59,;18.05,-8.13,;19.38,-8.91,;20.72,-8.14,;20.73,-6.6,;22.05,-8.92,;23.39,-8.15,;24.72,-8.93,;24.71,-10.47,;26.04,-11.25,;27.38,-10.48,;27.39,-8.94,;28.73,-8.18,;30.06,-8.97,;30.05,-10.5,;28.72,-11.26,;31.39,-8.2,;32.73,-7.44,;34.04,-6.66,;34.03,-8.18,;34.02,-5.13,;35.33,-4.36,;37.45,-4.78,;37.49,-6.96,;35.36,-7.4,;36.66,-6.62,;36.64,-5.12,;23.38,-11.24,;22.05,-10.47,;16.71,-8.9,;15.37,-8.12,;14.04,-8.89,;14.03,-10.43,;15.37,-11.21,;16.7,-10.44,)| Show InChI InChI=1S/C29H29N3O3/c1-21(23-11-16-30-17-12-23)31-28(33)24-4-8-27(9-5-24)35-26-6-2-22(3-7-26)10-15-29(34)20-32-18-13-25(29)14-19-32/h2-9,11-12,16-17,21,25,34H,13-14,18-20H2,1H3,(H,31,33)/t21-,29+/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 | 13 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026715
(CHEMBL1940279)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccnc3ccccc23)cc1 |r,wU:1.0,(8.82,-21.38,;8.83,-19.86,;8.81,-18.33,;10.12,-17.55,;12.25,-17.98,;12.28,-20.16,;10.15,-20.6,;11.45,-19.82,;11.43,-18.32,;7.52,-20.64,;6.18,-21.41,;4.84,-22.17,;3.51,-21.38,;2.17,-22.14,;2.16,-23.69,;.82,-24.45,;-.51,-23.67,;-.5,-22.13,;-1.83,-21.35,;-3.17,-22.12,;-3.17,-23.67,;-1.84,-24.44,;-4.5,-21.34,;-4.5,-19.8,;-5.84,-22.11,;-7.18,-21.33,;-8.52,-22.1,;-8.52,-23.64,;-9.85,-24.41,;-11.2,-23.63,;-11.19,-22.09,;-12.52,-21.33,;-12.52,-19.8,;-11.19,-19.02,;-9.86,-19.79,;-9.86,-21.32,;3.5,-24.46,;4.84,-23.7,)| Show InChI InChI=1S/C32H29N3O3/c36-31(34-21-25-14-18-33-30-4-2-1-3-29(25)30)24-7-11-28(12-8-24)38-27-9-5-23(6-10-27)13-17-32(37)22-35-19-15-26(32)16-20-35/h1-12,14,18,26,37H,15-16,19-22H2,(H,34,36)/t32-/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 | 20 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026705
(CHEMBL1940293)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCCC2)cc1 |r,wU:1.0,(7.6,-46.05,;7.62,-44.53,;7.59,-43,;8.91,-42.23,;11.03,-42.65,;11.06,-44.83,;8.94,-45.27,;10.23,-44.49,;10.21,-42.99,;6.31,-45.32,;4.97,-46.08,;3.63,-46.84,;2.3,-46.05,;.97,-46.81,;.95,-48.35,;-.38,-49.12,;-1.72,-48.34,;-1.7,-46.8,;-3.03,-46.03,;-4.37,-46.79,;-4.38,-48.34,;-3.05,-49.11,;-5.71,-46.01,;-5.7,-44.47,;-7.04,-46.78,;-8.38,-46,;-8.37,-44.46,;-9.7,-43.69,;-11.04,-44.45,;-11.05,-45.99,;-9.72,-46.77,;2.29,-49.13,;3.62,-48.37,)| Show InChI InChI=1S/C28H32N2O3/c31-27(29-24-4-2-1-3-5-24)22-8-12-26(13-9-22)33-25-10-6-21(7-11-25)14-17-28(32)20-30-18-15-23(28)16-19-30/h6-13,23-24,32H,1-5,15-16,18-20H2,(H,29,31)/t28-/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 | |
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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026726
(CHEMBL1940286)Show SMILES COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)nc1 |r,wU:23.24,(12.82,1.22,;14.15,.44,;15.49,1.21,;16.84,.44,;18.17,1.2,;18.17,2.75,;19.51,3.51,;20.85,2.74,;22.18,3.5,;22.19,5.04,;23.52,2.72,;24.86,3.49,;26.19,2.71,;26.18,1.17,;27.51,.4,;28.85,1.16,;28.86,2.7,;30.19,3.46,;31.52,2.68,;31.52,1.15,;30.18,.38,;32.86,3.44,;34.2,4.2,;35.51,4.98,;35.49,3.46,;35.49,6.51,;36.8,7.29,;38.92,6.86,;38.96,4.69,;36.83,4.24,;38.12,5.02,;38.11,6.53,;24.85,.4,;23.51,1.18,;16.84,3.52,;15.5,2.76,)| Show InChI InChI=1S/C29H29N3O4/c1-35-27-11-6-24(30-19-27)18-31-28(33)22-4-9-26(10-5-22)36-25-7-2-21(3-8-25)12-15-29(34)20-32-16-13-23(29)14-17-32/h2-11,19,23,34H,13-14,16-18,20H2,1H3,(H,31,33)/t29-/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 | 32 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026724
(CHEMBL1940282)Show SMILES CS(=O)(=O)c1cccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)c1 |r,wU:26.27,(17.05,-35.39,;18.39,-34.61,;19.87,-35,;18.79,-36.09,;18.39,-33.06,;17.05,-32.28,;17.05,-30.74,;18.39,-29.97,;19.73,-30.75,;21.07,-29.98,;22.4,-30.76,;23.74,-29.99,;23.75,-28.45,;25.07,-30.77,;26.41,-30.01,;27.74,-30.78,;27.73,-32.32,;29.06,-33.1,;30.4,-32.33,;30.41,-30.79,;31.75,-30.03,;33.08,-30.82,;33.07,-32.35,;31.74,-33.11,;34.41,-30.06,;35.75,-29.3,;37.06,-28.51,;37.05,-30.03,;37.04,-26.99,;38.35,-26.21,;40.47,-26.63,;40.51,-28.81,;38.38,-29.25,;39.68,-28.47,;39.66,-26.97,;26.4,-33.09,;25.07,-32.32,;19.72,-32.29,)| Show InChI InChI=1S/C30H30N2O5S/c1-38(35,36)28-4-2-3-23(19-28)20-31-29(33)24-7-11-27(12-8-24)37-26-9-5-22(6-10-26)13-16-30(34)21-32-17-14-25(30)15-18-32/h2-12,19,25,34H,14-15,17-18,20-21H2,1H3,(H,31,33)/t30-/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 | 32 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026702
(CHEMBL1940289)Show SMILES COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)c(OC)c1 |r,wU:23.24,(-12,-25.21,;-10.68,-25.99,;-9.34,-25.22,;-8,-25.99,;-6.67,-25.22,;-6.66,-23.68,;-5.32,-22.92,;-3.99,-23.69,;-2.65,-22.93,;-2.65,-21.39,;-1.32,-23.71,;.02,-22.94,;1.35,-23.72,;1.34,-25.26,;2.67,-26.03,;4.01,-25.27,;4.02,-23.73,;5.35,-22.97,;6.68,-23.75,;6.68,-25.28,;5.34,-26.05,;8.02,-22.99,;9.36,-22.23,;10.67,-21.45,;10.65,-22.97,;10.64,-19.92,;11.96,-19.15,;14.08,-19.57,;14.11,-21.74,;11.99,-22.19,;13.28,-21.41,;13.26,-19.91,;.01,-26.02,;-1.32,-25.25,;-8,-22.91,;-7.99,-21.37,;-6.65,-20.6,;-9.33,-23.67,)| Show InChI InChI=1S/C31H32N2O5/c1-36-28-12-7-24(29(19-28)37-2)20-32-30(34)23-5-10-27(11-6-23)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 | 40 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50362091
(CHEMBL1940315)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1 |r,wU:1.0,wD:1.10,(7.27,-37.19,;7.29,-35.67,;7.26,-34.14,;8.58,-33.36,;10.7,-33.79,;10.73,-35.96,;8.61,-36.41,;9.9,-35.63,;9.88,-34.12,;5.98,-36.45,;4.64,-37.21,;3.3,-37.97,;1.97,-37.19,;.63,-37.95,;.62,-39.49,;-.72,-40.25,;-2.05,-39.48,;-2.04,-37.94,;-3.36,-37.16,;-4.71,-37.93,;-4.71,-39.48,;-3.38,-40.25,;-6.04,-37.15,;-6.03,-35.61,;-7.38,-37.92,;-8.71,-37.14,;-8.7,-35.6,;-10.03,-34.82,;-11.37,-35.58,;-11.38,-37.13,;-12.16,-38.46,;-12.94,-37.12,;-10.05,-37.91,;1.96,-40.27,;3.29,-39.51,)| Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/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 | 40 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50362091
(CHEMBL1940315)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1 |r,wU:1.0,wD:1.10,(7.27,-37.19,;7.29,-35.67,;7.26,-34.14,;8.58,-33.36,;10.7,-33.79,;10.73,-35.96,;8.61,-36.41,;9.9,-35.63,;9.88,-34.12,;5.98,-36.45,;4.64,-37.21,;3.3,-37.97,;1.97,-37.19,;.63,-37.95,;.62,-39.49,;-.72,-40.25,;-2.05,-39.48,;-2.04,-37.94,;-3.36,-37.16,;-4.71,-37.93,;-4.71,-39.48,;-3.38,-40.25,;-6.04,-37.15,;-6.03,-35.61,;-7.38,-37.92,;-8.71,-37.14,;-8.7,-35.6,;-10.03,-34.82,;-11.37,-35.58,;-11.38,-37.13,;-12.16,-38.46,;-12.94,-37.12,;-10.05,-37.91,;1.96,-40.27,;3.29,-39.51,)| Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/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 | 40 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419625
(CHEMBL1940310)Show SMILES CC(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:25.27,wD:25.26,(19.25,4.07,;20.59,4.84,;20.6,6.38,;21.92,4.05,;23.26,4.81,;24.59,4.04,;24.58,2.5,;23.25,1.72,;21.91,2.51,;25.91,1.72,;27.25,2.49,;27.26,4.03,;28.58,1.71,;29.93,2.47,;31.25,1.7,;31.24,.16,;32.57,-.62,;33.91,.15,;33.92,1.69,;35.26,2.45,;36.59,1.66,;36.58,.13,;35.25,-.63,;37.93,2.42,;39.26,3.18,;40.58,3.97,;40.56,2.45,;40.55,5.5,;41.87,6.27,;43.99,5.85,;44.02,3.67,;41.9,3.23,;43.19,4.01,;43.17,5.51,;29.91,-.61,;28.58,.16,)| Show InChI InChI=1S/C29H33N3O4/c1-21(33)32-18-13-25(14-19-32)30-28(34)23-4-8-27(9-5-23)36-26-6-2-22(3-7-26)10-15-29(35)20-31-16-11-24(29)12-17-31/h2-9,24-25,35H,11-14,16-20H2,1H3,(H,30,34)/t29-/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 | 40 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419623
(CHEMBL1940312)Show SMILES CNC(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:26.28,wD:26.27,(19.34,-6.08,;20.67,-6.86,;22.02,-6.1,;22.03,-4.56,;23.35,-6.88,;24.69,-6.12,;26.02,-6.9,;26,-8.44,;24.67,-9.21,;23.34,-8.43,;27.34,-9.22,;28.68,-8.45,;28.68,-6.91,;30.01,-9.23,;31.35,-8.46,;32.68,-9.24,;32.67,-10.78,;34,-11.55,;35.34,-10.79,;35.35,-9.25,;36.69,-8.49,;38.01,-9.27,;38.01,-10.81,;36.68,-11.57,;39.35,-8.51,;40.69,-7.75,;42,-6.97,;41.99,-8.49,;41.98,-5.44,;43.29,-4.66,;45.41,-5.09,;45.45,-7.26,;43.32,-7.71,;44.62,-6.93,;44.6,-5.42,;31.34,-11.55,;30.01,-10.78,)| Show InChI InChI=1S/C29H34N4O4/c1-30-28(35)33-18-13-24(14-19-33)31-27(34)22-4-8-26(9-5-22)37-25-6-2-21(3-7-25)10-15-29(36)20-32-16-11-23(29)12-17-32/h2-9,23-24,36H,11-14,16-20H2,1H3,(H,30,35)(H,31,34)/t29-/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 | 50 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026703
(CHEMBL1940295)Show SMILES CC[C@@H](C)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:20.21,2.2,(-11.01,-56.89,;-9.68,-57.67,;-8.34,-56.9,;-8.33,-55.36,;-7,-57.68,;-5.66,-56.91,;-5.66,-55.37,;-4.33,-57.69,;-2.99,-56.93,;-1.66,-57.71,;-1.67,-59.24,;-.34,-60.02,;1,-59.26,;1.01,-57.72,;2.35,-56.96,;3.67,-57.74,;3.67,-59.27,;2.34,-60.04,;5.01,-56.98,;6.35,-56.22,;7.66,-55.43,;7.65,-56.95,;7.64,-53.91,;8.95,-53.13,;11.08,-53.55,;11.11,-55.73,;8.98,-56.17,;10.28,-55.39,;10.26,-53.89,;-3,-60.01,;-4.33,-59.24,)| Show InChI InChI=1S/C26H30N2O3/c1-3-19(2)27-25(29)21-6-10-24(11-7-21)31-23-8-4-20(5-9-23)12-15-26(30)18-28-16-13-22(26)14-17-28/h4-11,19,22,30H,3,13-14,16-18H2,1-2H3,(H,27,29)/t19-,26+/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 | 50 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026696
(CHEMBL1940288)Show SMILES COc1cc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)cc(OC)c1 |r,wU:22.23,(16.94,-8.85,;18.28,-8.09,;19.61,-8.87,;20.95,-8.1,;22.28,-8.88,;23.62,-8.11,;24.95,-8.89,;26.29,-8.12,;26.3,-6.58,;27.63,-8.9,;28.97,-8.13,;30.29,-8.91,;30.28,-10.45,;31.61,-11.23,;32.95,-10.46,;32.96,-8.92,;34.3,-8.16,;35.62,-8.95,;35.62,-10.48,;34.29,-11.24,;36.96,-8.18,;38.3,-7.43,;39.61,-6.64,;39.59,-8.16,;39.59,-5.11,;40.9,-4.34,;43.02,-4.76,;43.06,-6.94,;40.93,-7.38,;42.22,-6.6,;42.21,-5.1,;28.95,-11.22,;27.62,-10.45,;22.28,-10.42,;20.95,-11.19,;20.95,-12.74,;22.29,-13.51,;19.6,-10.41,)| Show InChI InChI=1S/C31H32N2O5/c1-36-28-17-23(18-29(19-28)37-2)20-32-30(34)24-5-9-27(10-6-24)38-26-7-3-22(4-8-26)11-14-31(35)21-33-15-12-25(31)13-16-33/h3-10,17-19,25,35H,12-13,15-16,20-21H2,1-2H3,(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 | 50 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419626
(CHEMBL1940309)Show SMILES CS(=O)(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:26.28,wD:26.27,(-10.6,4.16,;-9.26,4.93,;-10.04,6.26,;-8.49,6.27,;-7.92,4.14,;-6.58,4.9,;-5.25,4.12,;-5.26,2.58,;-6.6,1.81,;-7.93,2.6,;-3.93,1.81,;-2.59,2.57,;-2.59,4.12,;-1.26,1.8,;.08,2.56,;1.41,1.78,;1.4,.25,;2.73,-.53,;4.07,.23,;4.08,1.77,;5.42,2.53,;6.75,1.75,;6.74,.22,;5.41,-.55,;8.08,2.51,;9.42,3.27,;10.73,4.06,;10.72,2.54,;10.71,5.58,;12.02,6.36,;14.15,5.94,;14.18,3.76,;12.05,3.32,;13.35,4.09,;13.33,5.6,;.07,-.52,;-1.26,.25,)| Show InChI InChI=1S/C28H33N3O5S/c1-37(34,35)31-18-13-24(14-19-31)29-27(32)22-4-8-26(9-5-22)36-25-6-2-21(3-7-25)10-15-28(33)20-30-16-11-23(28)12-17-30/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/m0/s1 | 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 | 50 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026720
(CHEMBL1940284)Show SMILES CS(=O)(=O)Oc1cccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)c1 |r,wU:27.28,(15.25,-48.32,;16.59,-49.1,;17.36,-50.44,;15.82,-50.43,;17.94,-48.32,;17.94,-46.77,;16.6,-46,;16.6,-44.45,;17.94,-43.69,;19.28,-44.46,;20.62,-43.7,;21.95,-44.47,;23.29,-43.71,;23.29,-42.17,;24.62,-44.48,;25.96,-43.72,;27.29,-44.5,;27.28,-46.04,;28.61,-46.81,;29.95,-46.05,;29.96,-44.51,;31.29,-43.75,;32.62,-44.53,;32.61,-46.06,;31.28,-46.83,;33.96,-43.77,;35.3,-43.01,;36.61,-42.23,;36.59,-43.75,;36.58,-40.7,;37.9,-39.92,;40.02,-40.35,;40.05,-42.52,;37.93,-42.97,;39.22,-42.19,;39.2,-40.68,;25.95,-46.8,;24.62,-46.03,;19.27,-46,)| Show InChI InChI=1S/C30H30N2O6S/c1-39(35,36)38-28-4-2-3-23(19-28)20-31-29(33)24-7-11-27(12-8-24)37-26-9-5-22(6-10-26)13-16-30(34)21-32-17-14-25(30)15-18-32/h2-12,19,25,34H,14-15,17-18,20-21H2,1H3,(H,31,33)/t30-/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 | 63 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026712
(CHEMBL1940281)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccccc2)cc1 |r,wU:1.0,(9.13,-32.6,;9.15,-31.08,;9.13,-29.55,;10.44,-28.78,;12.56,-29.2,;12.6,-31.37,;10.47,-31.82,;11.76,-31.04,;11.75,-29.54,;7.84,-31.86,;6.5,-32.62,;5.16,-33.38,;3.83,-32.6,;2.5,-33.36,;2.49,-34.9,;1.15,-35.67,;-.18,-34.89,;-.17,-33.35,;-1.5,-32.57,;-2.84,-33.34,;-2.84,-34.89,;-1.51,-35.66,;-4.17,-32.56,;-4.17,-31.02,;-5.51,-33.33,;-6.85,-32.55,;-8.19,-33.32,;-9.52,-32.54,;-10.86,-33.31,;-10.87,-34.85,;-9.52,-35.63,;-8.19,-34.86,;3.82,-35.68,;5.16,-34.92,)| Show InChI InChI=1S/C29H28N2O3/c32-28(30-20-23-4-2-1-3-5-23)24-8-12-27(13-9-24)34-26-10-6-22(7-11-26)14-17-29(33)21-31-18-15-25(29)16-19-31/h1-13,25,33H,15-16,18-21H2,(H,30,32)/t29-/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 | 63 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026719
(CHEMBL1940285)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2cccc(c2)C#N)cc1 |r,wU:1.0,(8.36,2.6,;8.38,4.11,;8.35,5.64,;9.67,6.42,;11.79,5.99,;11.82,3.82,;9.7,3.38,;10.99,4.15,;10.97,5.66,;7.07,3.33,;5.73,2.57,;4.39,1.81,;3.06,2.59,;1.73,1.83,;1.71,.29,;.38,-.47,;-.95,.31,;-.94,1.84,;-2.27,2.62,;-3.61,1.86,;-3.61,.31,;-2.28,-.46,;-4.94,2.63,;-4.94,4.18,;-6.28,1.87,;-7.61,2.64,;-8.95,1.88,;-10.29,2.65,;-11.62,1.89,;-11.63,.35,;-10.29,-.43,;-8.96,.34,;-10.29,-1.99,;-10.29,-3.54,;3.05,-.48,;4.38,.28,)| Show InChI InChI=1S/C30H27N3O3/c31-19-23-2-1-3-24(18-23)20-32-29(34)25-6-10-28(11-7-25)36-27-8-4-22(5-9-27)12-15-30(35)21-33-16-13-26(30)14-17-33/h1-11,18,26,35H,13-14,16-17,20-21H2,(H,32,34)/t30-/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 | 63 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026700
(CHEMBL1940291)Show SMILES CN(Cc1cc(C)no1)C(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:24.26,(-6.79,-36.83,;-6.78,-35.29,;-8.12,-34.51,;-9.45,-35.28,;-10.93,-34.81,;-11.83,-36.06,;-13.38,-36.07,;-10.92,-37.31,;-9.45,-36.82,;-5.44,-34.52,;-5.44,-32.98,;-4.11,-35.3,;-2.77,-34.54,;-1.44,-35.32,;-1.45,-36.85,;-.12,-37.63,;1.22,-36.87,;1.23,-35.32,;2.57,-34.57,;3.89,-35.35,;3.89,-36.88,;2.55,-37.64,;5.23,-34.59,;6.57,-33.83,;7.88,-33.04,;7.86,-34.56,;7.86,-31.52,;9.17,-30.74,;11.29,-31.16,;11.33,-33.34,;9.2,-33.78,;10.49,-33.01,;10.48,-31.5,;-2.78,-37.62,;-4.11,-36.85,)| Show InChI InChI=1S/C28H29N3O4/c1-20-17-26(35-29-20)18-30(2)27(32)22-5-9-25(10-6-22)34-24-7-3-21(4-8-24)11-14-28(33)19-31-15-12-23(28)13-16-31/h3-10,17,23,33H,12-13,15-16,18-19H2,1-2H3/t28-/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 | 79 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50362092
(CHEMBL1940308)Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:23.25,wD:23.24,(17,-51.84,;18.33,-52.62,;19.67,-51.86,;21,-52.63,;20.98,-54.17,;19.65,-54.95,;18.32,-54.16,;22.32,-54.95,;23.66,-54.19,;23.66,-52.64,;24.99,-54.96,;26.33,-54.2,;27.66,-54.98,;27.65,-56.51,;28.98,-57.29,;30.32,-56.53,;30.33,-54.99,;31.67,-54.23,;33,-55.01,;32.99,-56.54,;31.66,-57.31,;34.33,-54.25,;35.67,-53.49,;36.98,-52.7,;36.97,-54.22,;36.96,-51.18,;38.27,-50.4,;40.4,-50.82,;40.43,-53,;38.31,-53.44,;39.6,-52.66,;39.58,-51.16,;26.32,-57.28,;24.99,-56.51,)| Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/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 | 79 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419622
(CHEMBL1940313)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCN(CC2)C2CC2)cc1 |r,wU:1.0,wD:1.10,(10.02,-21.98,;10.03,-20.46,;10.01,-18.94,;11.32,-18.16,;13.44,-18.58,;13.48,-20.76,;11.35,-21.2,;12.64,-20.42,;12.63,-18.92,;8.72,-21.25,;7.38,-22.01,;6.04,-22.77,;4.72,-21.98,;3.38,-22.74,;3.37,-24.29,;2.03,-25.05,;.7,-24.27,;.71,-22.73,;-.62,-21.96,;-1.96,-22.72,;-1.96,-24.27,;-.63,-25.04,;-3.29,-21.94,;-3.28,-20.4,;-4.63,-22.71,;-5.96,-21.93,;-5.95,-20.39,;-7.28,-19.62,;-8.62,-20.38,;-8.63,-21.92,;-7.3,-22.71,;-9.95,-19.59,;-10.72,-18.25,;-11.5,-19.58,;4.71,-25.06,;6.04,-24.3,)| Show InChI InChI=1S/C30H35N3O3/c34-29(31-25-14-19-33(20-15-25)26-5-6-26)23-3-9-28(10-4-23)36-27-7-1-22(2-8-27)11-16-30(35)21-32-17-12-24(30)13-18-32/h1-4,7-10,24-26,35H,5-6,12-15,17-21H2,(H,31,34)/t30-/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 | 79 | 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 | |
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 | 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 | 
3D Structure (crystal) |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419620
(CHEMBL1940316)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCS(=O)(=O)C2)cc1 |r,wU:1.0,wD:1.10,(10.24,-51.9,;10.26,-50.38,;10.24,-48.85,;11.55,-48.08,;13.67,-48.5,;13.71,-50.67,;11.58,-51.12,;12.87,-50.34,;12.86,-48.84,;8.95,-51.16,;7.61,-51.92,;6.27,-52.68,;4.95,-51.9,;3.61,-52.66,;3.6,-54.2,;2.26,-54.97,;.93,-54.19,;.94,-52.65,;-.39,-51.87,;-1.73,-52.64,;-1.73,-54.19,;-.4,-54.96,;-3.06,-51.86,;-3.06,-50.32,;-4.4,-52.63,;-5.74,-51.85,;-5.74,-50.3,;-7.2,-49.82,;-8.12,-51.07,;-9.46,-51.84,;-9.45,-50.29,;-7.21,-52.32,;4.93,-54.98,;6.27,-54.22,)| Show InChI InChI=1S/C26H28N2O5S/c29-25(27-22-12-16-34(31,32)17-22)20-3-7-24(8-4-20)33-23-5-1-19(2-6-23)9-13-26(30)18-28-14-10-21(26)11-15-28/h1-8,21-22,30H,10-12,14-18H2,(H,27,29)/t22?,26-/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 | 79 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026722
(CHEMBL1940283)Show SMILES COc1cccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]3(O)CN4CCC3CC4)cc2)c1 |r,wU:24.25,(-10.19,-49.65,;-8.85,-48.87,;-8.85,-47.32,;-10.19,-46.55,;-10.18,-45,;-8.85,-44.24,;-7.51,-45.02,;-6.17,-44.25,;-4.84,-45.03,;-3.5,-44.26,;-3.49,-42.72,;-2.17,-45.04,;-.83,-44.27,;.5,-45.05,;.49,-46.59,;1.82,-47.36,;3.16,-46.6,;3.17,-45.06,;4.51,-44.3,;5.83,-45.08,;5.83,-46.61,;4.5,-47.38,;7.17,-44.32,;8.51,-43.56,;9.82,-42.78,;9.8,-44.3,;9.8,-41.25,;11.11,-40.48,;13.23,-40.9,;13.27,-43.07,;11.14,-43.52,;12.43,-42.74,;12.42,-41.24,;-.84,-47.36,;-2.17,-46.58,;-7.52,-46.56,)| Show InChI InChI=1S/C30H30N2O4/c1-35-28-4-2-3-23(19-28)20-31-29(33)24-7-11-27(12-8-24)36-26-9-5-22(6-10-26)13-16-30(34)21-32-17-14-25(30)15-18-32/h2-12,19,25,34H,14-15,17-18,20-21H2,1H3,(H,31,33)/t30-/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 | 79 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50362092
(CHEMBL1940308)Show SMILES CN1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:23.25,wD:23.24,(17,-51.84,;18.33,-52.62,;19.67,-51.86,;21,-52.63,;20.98,-54.17,;19.65,-54.95,;18.32,-54.16,;22.32,-54.95,;23.66,-54.19,;23.66,-52.64,;24.99,-54.96,;26.33,-54.2,;27.66,-54.98,;27.65,-56.51,;28.98,-57.29,;30.32,-56.53,;30.33,-54.99,;31.67,-54.23,;33,-55.01,;32.99,-56.54,;31.66,-57.31,;34.33,-54.25,;35.67,-53.49,;36.98,-52.7,;36.97,-54.22,;36.96,-51.18,;38.27,-50.4,;40.4,-50.82,;40.43,-53,;38.31,-53.44,;39.6,-52.66,;39.58,-51.16,;26.32,-57.28,;24.99,-56.51,)| Show InChI InChI=1S/C28H33N3O3/c1-30-16-13-24(14-17-30)29-27(32)22-4-8-26(9-5-22)34-25-6-2-21(3-7-25)10-15-28(33)20-31-18-11-23(28)12-19-31/h2-9,23-24,33H,11-14,16-20H2,1H3,(H,29,32)/t28-/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 | 79 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026704
(CHEMBL1940294)Show SMILES CC(C)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:19.20,(17.23,-44.14,;17.22,-45.69,;15.88,-46.45,;18.56,-46.46,;19.89,-45.7,;19.9,-44.15,;21.23,-46.47,;22.57,-45.71,;23.9,-46.49,;23.89,-48.03,;25.22,-48.8,;26.56,-48.04,;26.57,-46.5,;27.91,-45.74,;29.23,-46.52,;29.23,-48.05,;27.89,-48.82,;30.57,-45.76,;31.91,-45,;33.22,-44.22,;33.21,-45.73,;33.2,-42.69,;34.51,-41.91,;36.63,-42.34,;36.67,-44.51,;34.54,-44.95,;35.84,-44.18,;35.82,-42.67,;22.56,-48.79,;21.23,-48.02,)| Show InChI InChI=1S/C25H28N2O3/c1-18(2)26-24(28)20-5-9-23(10-6-20)30-22-7-3-19(4-8-22)11-14-25(29)17-27-15-12-21(25)13-16-27/h3-10,18,21,29H,12-13,15-17H2,1-2H3,(H,26,28)/t25-/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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026699
(CHEMBL1940292)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCC2CCCCC2)cc1 |r,wU:1.0,(36.28,-33.13,;36.3,-31.62,;36.27,-30.09,;37.59,-29.31,;39.71,-29.74,;39.75,-31.91,;37.62,-32.35,;38.91,-31.58,;38.9,-30.07,;34.99,-32.4,;33.65,-33.16,;32.31,-33.92,;30.98,-33.14,;29.65,-33.9,;29.64,-35.44,;28.3,-36.2,;26.97,-35.42,;26.98,-33.89,;25.65,-33.11,;24.31,-33.87,;24.31,-35.42,;25.64,-36.19,;22.98,-33.1,;22.98,-31.55,;21.64,-33.86,;20.3,-33.09,;18.97,-33.85,;17.63,-33.08,;16.29,-33.84,;16.29,-35.39,;17.63,-36.16,;18.96,-35.39,;30.97,-36.22,;32.31,-35.45,)| Show InChI InChI=1S/C29H34N2O3/c32-28(30-20-23-4-2-1-3-5-23)24-8-12-27(13-9-24)34-26-10-6-22(7-11-26)14-17-29(33)21-31-18-15-25(29)16-19-31/h6-13,23,25,33H,1-5,15-16,18-21H2,(H,30,32)/t29-/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 | |
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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419621
(CHEMBL1940314)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCS(=O)(=O)CC2)cc1 |r,wU:1.0,wD:1.10,(39.65,-21.2,;39.67,-19.68,;39.65,-18.15,;40.96,-17.38,;43.08,-17.8,;43.12,-19.98,;40.99,-20.42,;42.28,-19.64,;42.27,-18.14,;38.36,-20.47,;37.02,-21.23,;35.68,-21.99,;34.35,-21.2,;33.02,-21.96,;33,-23.51,;31.67,-24.27,;30.33,-23.49,;30.35,-21.95,;29.02,-21.18,;27.68,-21.94,;27.67,-23.49,;29,-24.26,;26.34,-21.16,;26.35,-19.62,;25,-21.93,;23.67,-21.15,;23.68,-19.61,;22.36,-18.84,;21.01,-19.59,;19.46,-19.59,;20.23,-18.25,;21,-21.14,;22.34,-21.93,;34.34,-24.28,;35.68,-23.52,)| Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-12-17-35(32,33)18-13-23)21-3-7-25(8-4-21)34-24-5-1-20(2-6-24)9-14-27(31)19-29-15-10-22(27)11-16-29/h1-8,22-23,31H,10-13,15-19H2,(H,28,30)/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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026701
(CHEMBL1940290)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccc(F)cc2)cc1 |r,wU:1.0,(38.19,-21.08,;38.21,-19.56,;38.18,-18.04,;39.5,-17.26,;41.62,-17.68,;41.65,-19.86,;39.53,-20.3,;40.82,-19.52,;40.8,-18.02,;36.9,-20.35,;35.56,-21.11,;34.22,-21.87,;32.89,-21.08,;31.55,-21.84,;31.54,-23.38,;30.2,-24.15,;28.87,-23.37,;28.89,-21.83,;27.56,-21.06,;26.22,-21.82,;26.21,-23.37,;27.54,-24.14,;24.88,-21.04,;24.89,-19.5,;23.54,-21.81,;22.21,-21.03,;20.87,-21.8,;19.54,-21.02,;18.2,-21.79,;18.19,-23.33,;16.85,-24.1,;19.54,-24.11,;20.87,-23.34,;32.88,-24.16,;34.21,-23.4,)| Show InChI InChI=1S/C29H27FN2O3/c30-25-7-1-22(2-8-25)19-31-28(33)23-5-11-27(12-6-23)35-26-9-3-21(4-10-26)13-16-29(34)20-32-17-14-24(29)15-18-32/h1-12,24,34H,14-15,17-20H2,(H,31,33)/t29-/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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026698
(CHEMBL1940307)Show SMILES CNS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:18.19,(-9.92,-53.89,;-8.59,-54.67,;-7.26,-53.89,;-8.04,-52.55,;-6.49,-52.55,;-5.92,-54.68,;-4.57,-53.91,;-3.24,-54.69,;-3.26,-56.23,;-1.93,-57.01,;-.59,-56.24,;-.57,-54.7,;.76,-53.94,;2.09,-54.72,;2.09,-56.26,;.75,-57.02,;3.43,-53.96,;4.77,-53.2,;6.08,-52.42,;6.07,-53.94,;6.06,-50.89,;7.37,-50.11,;9.5,-50.54,;9.53,-52.71,;7.4,-53.16,;8.7,-52.38,;8.68,-50.87,;-4.59,-57,;-5.92,-56.23,)| Show InChI InChI=1S/C22H24N2O4S/c1-23-29(26,27)21-8-6-20(7-9-21)28-19-4-2-17(3-5-19)10-13-22(25)16-24-14-11-18(22)12-15-24/h2-9,18,23,25H,11-12,14-16H2,1H3/t22-/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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50419619
(CHEMBL1940296)Show SMILES CNC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:17.18,wD:17.17,(18.36,-56.75,;19.7,-57.53,;21.04,-56.76,;21.04,-55.22,;22.37,-57.54,;23.71,-56.78,;25.04,-57.55,;25.03,-59.09,;26.36,-59.87,;27.7,-59.11,;27.71,-57.56,;29.05,-56.8,;30.38,-57.59,;30.37,-59.12,;29.04,-59.88,;31.72,-56.83,;33.06,-56.07,;34.37,-55.28,;34.35,-56.8,;34.34,-53.75,;35.66,-52.97,;37.78,-53.4,;37.82,-55.58,;35.69,-56.02,;36.98,-55.24,;36.97,-53.74,;23.7,-59.86,;22.37,-59.09,)| Show InChI InChI=1S/C23H24N2O3/c1-24-22(26)18-4-8-21(9-5-18)28-20-6-2-17(3-7-20)10-13-23(27)16-25-14-11-19(23)12-15-25/h2-9,19,27H,11-12,14-16H2,1H3,(H,24,26)/t23-/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 | 200 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026706
(CHEMBL1940277)Show SMILES CN(Cc1ccncc1)C(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:24.26,(-6.32,-12.3,;-6.32,-10.75,;-7.65,-9.98,;-8.99,-10.74,;-10.33,-9.97,;-11.66,-10.73,;-11.67,-12.28,;-10.33,-13.05,;-8.99,-12.28,;-4.98,-9.99,;-4.97,-8.44,;-3.65,-10.76,;-2.31,-10,;-.98,-10.78,;-.99,-12.32,;.34,-13.09,;1.68,-12.33,;1.69,-10.79,;3.03,-10.03,;4.36,-10.81,;4.35,-12.34,;3.02,-13.11,;5.69,-10.05,;7.03,-9.29,;8.34,-8.51,;8.33,-10.02,;8.32,-6.98,;9.63,-6.2,;11.76,-6.63,;11.79,-8.8,;9.67,-9.24,;10.96,-8.47,;10.94,-6.96,;-2.32,-13.08,;-3.65,-12.31,)| Show InChI InChI=1S/C29H29N3O3/c1-31(20-23-11-16-30-17-12-23)28(33)24-4-8-27(9-5-24)35-26-6-2-22(3-7-26)10-15-29(34)21-32-18-13-25(29)14-19-32/h2-9,11-12,16-17,25,34H,13-14,18-21H2,1H3/t29-/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 | 251 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026721
(CHEMBL1940306)Show SMILES CS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:17.18,(15.56,-42.1,;16.89,-41.33,;16.11,-39.99,;17.66,-39.99,;18.23,-42.12,;19.57,-41.35,;20.91,-42.13,;20.89,-43.67,;22.22,-44.45,;23.56,-43.68,;23.58,-42.14,;24.91,-41.38,;26.24,-42.16,;26.24,-43.7,;24.9,-44.46,;27.58,-41.4,;28.92,-40.64,;30.24,-39.86,;30.22,-41.37,;30.21,-38.33,;31.53,-37.55,;33.65,-37.97,;33.68,-40.15,;31.56,-40.59,;32.85,-39.82,;32.83,-38.31,;19.56,-44.44,;18.23,-43.67,)| Show InChI InChI=1S/C22H23NO4S/c1-28(25,26)21-8-6-20(7-9-21)27-19-4-2-17(3-5-19)10-13-22(24)16-23-14-11-18(22)12-15-23/h2-9,18,24H,11-12,14-16H2,1H3/t22-/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 | 316 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026714
(CHEMBL1940280)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)Nc2ccccn2)cc1 |r,wU:1.0,(35.55,-19.47,;35.56,-17.96,;35.54,-16.43,;36.85,-15.65,;38.97,-16.08,;39.01,-18.25,;36.88,-18.69,;38.18,-17.92,;38.16,-16.41,;34.25,-18.74,;32.91,-19.5,;31.57,-20.26,;30.25,-19.48,;28.91,-20.24,;28.9,-21.78,;27.56,-22.54,;26.23,-21.77,;26.24,-20.23,;24.91,-19.45,;23.57,-20.21,;23.57,-21.76,;24.9,-22.53,;22.24,-19.44,;22.24,-17.89,;20.9,-20.2,;19.56,-19.43,;19.58,-17.89,;18.25,-17.11,;16.91,-17.88,;16.9,-19.43,;18.24,-20.2,;30.24,-22.56,;31.57,-21.79,)| Show InChI InChI=1S/C27H25N3O3/c31-26(29-25-3-1-2-16-28-25)21-6-10-24(11-7-21)33-23-8-4-20(5-9-23)12-15-27(32)19-30-17-13-22(27)14-18-30/h1-11,16,22,32H,13-14,17-19H2,(H,28,29,31)/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 | 316 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026723
(CHEMBL1940305)Show SMILES C[S+]([O-])c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:16.17,(11.35,-28.24,;12.68,-27.46,;12.68,-25.92,;14.02,-28.23,;15.36,-27.46,;16.7,-28.23,;16.69,-29.77,;18.03,-30.53,;19.37,-29.76,;19.37,-28.22,;20.7,-27.45,;22.03,-28.22,;22.04,-29.76,;20.71,-30.53,;23.37,-27.45,;24.7,-26.68,;26.01,-25.89,;26,-27.41,;25.97,-24.36,;27.29,-23.57,;29.41,-23.98,;29.46,-26.16,;27.34,-26.62,;28.63,-25.83,;28.6,-24.32,;15.37,-30.54,;14.03,-29.78,)| Show InChI InChI=1S/C22H23NO3S/c1-27(25)21-8-6-20(7-9-21)26-19-4-2-17(3-5-19)10-13-22(24)16-23-14-11-18(22)12-15-23/h2-9,18,24H,11-12,14-16H2,1H3/t22-,27?/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 | 398 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026718
(CHEMBL1940300)Show SMILES NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:16.17,(16.04,-7.84,;17.38,-7.07,;17.38,-5.53,;18.71,-7.85,;20.05,-7.08,;21.38,-7.86,;21.37,-9.4,;22.7,-10.18,;24.04,-9.41,;24.05,-7.87,;25.39,-7.11,;26.72,-7.9,;26.71,-9.43,;25.38,-10.19,;28.06,-7.13,;29.4,-6.37,;30.71,-5.59,;30.69,-7.11,;30.69,-4.06,;32,-3.28,;34.12,-3.71,;34.16,-5.88,;32.03,-6.33,;33.33,-5.55,;33.31,-4.05,;20.04,-10.17,;18.71,-9.4,)| Show InChI InChI=1S/C22H22N2O3/c23-21(25)17-3-7-20(8-4-17)27-19-5-1-16(2-6-19)9-12-22(26)15-24-13-10-18(22)11-14-24/h1-8,18,26H,10-11,13-15H2,(H2,23,25)/t22-/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 | 631 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026708
(CHEMBL1940299)Show SMILES CCOC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:18.19,(-10.47,-10.06,;-9.13,-9.29,;-7.79,-10.07,;-6.45,-9.3,;-6.45,-7.76,;-5.12,-10.08,;-3.78,-9.32,;-2.45,-10.1,;-2.46,-11.63,;-1.13,-12.41,;.21,-11.65,;.22,-10.11,;1.56,-9.34,;2.89,-10.13,;2.88,-11.66,;1.55,-12.43,;4.23,-9.37,;5.57,-8.61,;6.88,-7.82,;6.86,-9.34,;6.86,-6.29,;8.17,-5.52,;10.29,-5.94,;10.33,-8.12,;8.2,-8.56,;9.5,-7.78,;9.48,-6.28,;-3.79,-12.4,;-5.12,-11.63,)| Show InChI InChI=1S/C24H25NO4/c1-2-28-23(26)19-5-9-22(10-6-19)29-21-7-3-18(4-8-21)11-14-24(27)17-25-15-12-20(24)13-16-25/h3-10,20,27H,2,12-13,15-17H2,1H3/t24-/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 | 1.00E+3 | 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)) | 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
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)) | BDBM50026716
(CHEMBL1940301)Show SMILES CN(C)C(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:18.19,(-10.62,-20.03,;-9.3,-20.81,;-9.31,-22.35,;-7.96,-20.04,;-7.95,-18.5,;-6.62,-20.82,;-5.28,-20.06,;-3.95,-20.83,;-3.97,-22.37,;-2.63,-23.15,;-1.29,-22.39,;-1.28,-20.84,;.05,-20.08,;1.38,-20.87,;1.38,-22.4,;.04,-23.17,;2.72,-20.11,;4.06,-19.35,;5.37,-18.56,;5.36,-20.08,;5.35,-17.03,;6.67,-16.26,;8.79,-16.68,;8.82,-18.86,;6.7,-19.3,;7.99,-18.52,;7.97,-17.02,;-5.3,-23.14,;-6.63,-22.37,)| Show InChI InChI=1S/C24H26N2O3/c1-25(2)23(27)19-5-9-22(10-6-19)29-21-7-3-18(4-8-21)11-14-24(28)17-26-15-12-20(24)13-16-26/h3-10,20,28H,12-13,15-17H2,1-2H3/t24-/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 | 1.59E+3 | 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)) | BDBM50026715
(CHEMBL1940279)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCc2ccnc3ccccc23)cc1 |r,wU:1.0,(8.82,-21.38,;8.83,-19.86,;8.81,-18.33,;10.12,-17.55,;12.25,-17.98,;12.28,-20.16,;10.15,-20.6,;11.45,-19.82,;11.43,-18.32,;7.52,-20.64,;6.18,-21.41,;4.84,-22.17,;3.51,-21.38,;2.17,-22.14,;2.16,-23.69,;.82,-24.45,;-.51,-23.67,;-.5,-22.13,;-1.83,-21.35,;-3.17,-22.12,;-3.17,-23.67,;-1.84,-24.44,;-4.5,-21.34,;-4.5,-19.8,;-5.84,-22.11,;-7.18,-21.33,;-8.52,-22.1,;-8.52,-23.64,;-9.85,-24.41,;-11.2,-23.63,;-11.19,-22.09,;-12.52,-21.33,;-12.52,-19.8,;-11.19,-19.02,;-9.86,-19.79,;-9.86,-21.32,;3.5,-24.46,;4.84,-23.7,)| Show InChI InChI=1S/C32H29N3O3/c36-31(34-21-25-14-18-33-30-4-2-1-3-29(25)30)24-7-11-28(12-8-24)38-27-9-5-23(6-10-27)13-17-32(37)22-35-19-15-26(32)16-20-35/h1-12,14,18,26,37H,15-16,19-22H2,(H,34,36)/t32-/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 | 2.00E+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)) | BDBM50026725
(CHEMBL1940304)Show SMILES CS(=O)(=O)Nc1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:18.19,(15.47,-29.45,;16.8,-30.22,;17.57,-31.55,;16.03,-31.55,;18.14,-29.46,;19.48,-30.24,;20.82,-29.47,;22.15,-30.25,;22.14,-31.79,;23.47,-32.57,;24.81,-31.8,;24.82,-30.26,;26.16,-29.5,;27.49,-30.28,;27.48,-31.82,;26.15,-32.58,;28.83,-29.52,;30.17,-28.76,;31.48,-27.98,;31.47,-29.49,;31.46,-26.45,;32.77,-25.67,;34.9,-26.09,;34.93,-28.27,;32.8,-28.71,;34.1,-27.94,;34.08,-26.43,;20.81,-32.56,;19.48,-31.79,)| Show InChI InChI=1S/C22H24N2O4S/c1-29(26,27)23-19-4-8-21(9-5-19)28-20-6-2-17(3-7-20)10-13-22(25)16-24-14-11-18(22)12-15-24/h2-9,18,23,25H,11-12,14-16H2,1H3/t22-/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 | 2.51E+3 | 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 | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50026713
(CHEMBL1940302)Show SMILES CONC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:18.19,(12.89,-19.3,;14.23,-18.53,;15.56,-19.31,;16.9,-18.54,;16.91,-17,;18.24,-19.32,;19.58,-18.55,;20.91,-19.33,;20.9,-20.87,;22.23,-21.65,;23.57,-20.88,;23.58,-19.34,;24.92,-18.58,;26.24,-19.36,;26.24,-20.9,;24.91,-21.66,;27.58,-18.6,;28.92,-17.84,;30.24,-17.06,;30.22,-18.58,;30.21,-15.53,;31.53,-14.75,;33.65,-15.18,;33.68,-17.35,;31.56,-17.8,;32.85,-17.02,;32.83,-15.51,;19.56,-21.64,;18.23,-20.87,)| Show InChI InChI=1S/C23H24N2O4/c1-28-24-22(26)18-4-8-21(9-5-18)29-20-6-2-17(3-7-20)10-13-23(27)16-25-14-11-19(23)12-15-25/h2-9,19,27H,11-12,14-16H2,1H3,(H,24,26)/t23-/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 | 2.51E+3 | 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)) | BDBM50419623
(CHEMBL1940312)Show SMILES CNC(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:26.28,wD:26.27,(19.34,-6.08,;20.67,-6.86,;22.02,-6.1,;22.03,-4.56,;23.35,-6.88,;24.69,-6.12,;26.02,-6.9,;26,-8.44,;24.67,-9.21,;23.34,-8.43,;27.34,-9.22,;28.68,-8.45,;28.68,-6.91,;30.01,-9.23,;31.35,-8.46,;32.68,-9.24,;32.67,-10.78,;34,-11.55,;35.34,-10.79,;35.35,-9.25,;36.69,-8.49,;38.01,-9.27,;38.01,-10.81,;36.68,-11.57,;39.35,-8.51,;40.69,-7.75,;42,-6.97,;41.99,-8.49,;41.98,-5.44,;43.29,-4.66,;45.41,-5.09,;45.45,-7.26,;43.32,-7.71,;44.62,-6.93,;44.6,-5.42,;31.34,-11.55,;30.01,-10.78,)| Show InChI InChI=1S/C29H34N4O4/c1-30-28(35)33-18-13-24(14-19-33)31-27(34)22-4-8-26(9-5-22)37-25-6-2-21(3-7-25)10-15-29(36)20-32-16-11-23(29)12-17-32/h2-9,23-24,36H,11-14,16-20H2,1H3,(H,30,35)(H,31,34)/t29-/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 | 3.98E+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 | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50026717
(CHEMBL1940278)Show SMILES C[C@@H](NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1)c1ccncc1 |r,wU:18.19,1.0,(18.05,-6.59,;18.05,-8.13,;19.38,-8.91,;20.72,-8.14,;20.73,-6.6,;22.05,-8.92,;23.39,-8.15,;24.72,-8.93,;24.71,-10.47,;26.04,-11.25,;27.38,-10.48,;27.39,-8.94,;28.73,-8.18,;30.06,-8.97,;30.05,-10.5,;28.72,-11.26,;31.39,-8.2,;32.73,-7.44,;34.04,-6.66,;34.03,-8.18,;34.02,-5.13,;35.33,-4.36,;37.45,-4.78,;37.49,-6.96,;35.36,-7.4,;36.66,-6.62,;36.64,-5.12,;23.38,-11.24,;22.05,-10.47,;16.71,-8.9,;15.37,-8.12,;14.04,-8.89,;14.03,-10.43,;15.37,-11.21,;16.7,-10.44,)| Show InChI InChI=1S/C29H29N3O3/c1-21(23-11-16-30-17-12-23)31-28(33)24-4-8-27(9-5-24)35-26-6-2-22(3-7-26)10-15-29(34)20-32-18-13-25(29)14-19-32/h2-9,11-12,16-17,21,25,34H,13-14,18-20H2,1H3,(H,31,33)/t21-,29+/m1/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 | 3.98E+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 | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50026699
(CHEMBL1940292)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NCC2CCCCC2)cc1 |r,wU:1.0,(36.28,-33.13,;36.3,-31.62,;36.27,-30.09,;37.59,-29.31,;39.71,-29.74,;39.75,-31.91,;37.62,-32.35,;38.91,-31.58,;38.9,-30.07,;34.99,-32.4,;33.65,-33.16,;32.31,-33.92,;30.98,-33.14,;29.65,-33.9,;29.64,-35.44,;28.3,-36.2,;26.97,-35.42,;26.98,-33.89,;25.65,-33.11,;24.31,-33.87,;24.31,-35.42,;25.64,-36.19,;22.98,-33.1,;22.98,-31.55,;21.64,-33.86,;20.3,-33.09,;18.97,-33.85,;17.63,-33.08,;16.29,-33.84,;16.29,-35.39,;17.63,-36.16,;18.96,-35.39,;30.97,-36.22,;32.31,-35.45,)| Show InChI InChI=1S/C29H34N2O3/c32-28(30-20-23-4-2-1-3-5-23)24-8-12-27(13-9-24)34-26-10-6-22(7-11-26)14-17-29(33)21-31-18-15-25(29)16-19-31/h6-13,23,25,33H,1-5,15-16,18-21H2,(H,30,32)/t29-/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+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 | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50419625
(CHEMBL1940310)Show SMILES CC(=O)N1CCC(CC1)NC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:25.27,wD:25.26,(19.25,4.07,;20.59,4.84,;20.6,6.38,;21.92,4.05,;23.26,4.81,;24.59,4.04,;24.58,2.5,;23.25,1.72,;21.91,2.51,;25.91,1.72,;27.25,2.49,;27.26,4.03,;28.58,1.71,;29.93,2.47,;31.25,1.7,;31.24,.16,;32.57,-.62,;33.91,.15,;33.92,1.69,;35.26,2.45,;36.59,1.66,;36.58,.13,;35.25,-.63,;37.93,2.42,;39.26,3.18,;40.58,3.97,;40.56,2.45,;40.55,5.5,;41.87,6.27,;43.99,5.85,;44.02,3.67,;41.9,3.23,;43.19,4.01,;43.17,5.51,;29.91,-.61,;28.58,.16,)| Show InChI InChI=1S/C29H33N3O4/c1-21(33)32-18-13-25(14-19-32)30-28(34)23-4-8-27(9-5-23)36-26-6-2-22(3-7-26)10-15-29(35)20-31-16-11-24(29)12-17-31/h2-9,24-25,35H,11-14,16-20H2,1H3,(H,30,34)/t29-/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+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)) | BDBM50026710
(CHEMBL1940297)Show SMILES OC(=O)c1ccc(Oc2ccc(cc2)C#C[C@]2(O)CN3CCC2CC3)cc1 |r,wU:16.17,(-10.39,2.07,;-9.05,2.84,;-9.05,4.38,;-7.72,2.06,;-6.38,2.83,;-5.05,2.05,;-5.06,.51,;-3.73,-.27,;-2.39,.5,;-2.38,2.04,;-1.04,2.8,;.29,2.01,;.28,.48,;-1.05,-.28,;1.63,2.77,;2.97,3.54,;4.28,4.32,;4.26,2.8,;4.25,5.85,;5.57,6.63,;7.69,6.2,;7.73,4.03,;5.6,3.58,;6.89,4.36,;6.88,5.86,;-6.39,-.26,;-7.72,.51,)| Show InChI InChI=1S/C22H21NO4/c24-21(25)17-3-7-20(8-4-17)27-19-5-1-16(2-6-19)9-12-22(26)15-23-13-10-18(22)11-14-23/h1-8,18,26H,10-11,13-15H2,(H,24,25)/t22-/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 | 5.01E+3 | 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)) | BDBM50362091
(CHEMBL1940315)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1 |r,wU:1.0,wD:1.10,(7.27,-37.19,;7.29,-35.67,;7.26,-34.14,;8.58,-33.36,;10.7,-33.79,;10.73,-35.96,;8.61,-36.41,;9.9,-35.63,;9.88,-34.12,;5.98,-36.45,;4.64,-37.21,;3.3,-37.97,;1.97,-37.19,;.63,-37.95,;.62,-39.49,;-.72,-40.25,;-2.05,-39.48,;-2.04,-37.94,;-3.36,-37.16,;-4.71,-37.93,;-4.71,-39.48,;-3.38,-40.25,;-6.04,-37.15,;-6.03,-35.61,;-7.38,-37.92,;-8.71,-37.14,;-8.7,-35.6,;-10.03,-34.82,;-11.37,-35.58,;-11.38,-37.13,;-12.16,-38.46,;-12.94,-37.12,;-10.05,-37.91,;1.96,-40.27,;3.29,-39.51,)| Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/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+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 | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50362091
(CHEMBL1940315)Show SMILES O[C@]1(CN2CCC1CC2)C#Cc1ccc(Oc2ccc(cc2)C(=O)NC2CCCS(=O)(=O)C2)cc1 |r,wU:1.0,wD:1.10,(7.27,-37.19,;7.29,-35.67,;7.26,-34.14,;8.58,-33.36,;10.7,-33.79,;10.73,-35.96,;8.61,-36.41,;9.9,-35.63,;9.88,-34.12,;5.98,-36.45,;4.64,-37.21,;3.3,-37.97,;1.97,-37.19,;.63,-37.95,;.62,-39.49,;-.72,-40.25,;-2.05,-39.48,;-2.04,-37.94,;-3.36,-37.16,;-4.71,-37.93,;-4.71,-39.48,;-3.38,-40.25,;-6.04,-37.15,;-6.03,-35.61,;-7.38,-37.92,;-8.71,-37.14,;-8.7,-35.6,;-10.03,-34.82,;-11.37,-35.58,;-11.38,-37.13,;-12.16,-38.46,;-12.94,-37.12,;-10.05,-37.91,;1.96,-40.27,;3.29,-39.51,)| Show InChI InChI=1S/C27H30N2O5S/c30-26(28-23-2-1-17-35(32,33)18-23)21-5-9-25(10-6-21)34-24-7-3-20(4-8-24)11-14-27(31)19-29-15-12-22(27)13-16-29/h3-10,22-23,31H,1-2,12-13,15-19H2,(H,28,30)/t23?,27-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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UniChem
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| 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 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 | |
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