Found 4119 hits with Last Name = 'rogers' and Initial = 'm' 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 |
|---|
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM12578
(2-(imidazol-1-yl)-1-hydroxyethylidene-1,1-bisphosp...)Show InChI InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| 0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM50429823
(CHEMBL2338173)Show SMILES O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCN2CCOCC2)c2ccccc12 |TLB:2:3:6:10.9.8,THB:4:5:8:12.3.11,4:3:6.5.10:8,11:3:6:10.9.8,11:9:6:12.4.3| Show InChI InChI=1S/C24H32N4O2/c29-23(25-24-14-17-11-18(15-24)13-19(12-17)16-24)22-20-3-1-2-4-21(20)28(26-22)6-5-27-7-9-30-10-8-27/h1-4,17-19H,5-16H2,(H,25,29) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd
Curated by ChEMBL
| Assay Description
Binding affinity to CB2 receptor (unknown origin) |
Bioorg Med Chem Lett 23: 1177-81 (2013)
Article DOI: 10.1016/j.bmcl.2013.01.044
BindingDB Entry DOI: 10.7270/Q2M32X3H |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305851
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)| Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305851
(CHEMBL596273 | trans-4-((5-(2-(3-methoxybenzylcarb...)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:26.30,wD:23.23,(7.62,-43.42,;8.41,-44.75,;9.95,-44.72,;10.71,-43.37,;12.25,-43.35,;13.03,-44.67,;12.28,-46.01,;13.07,-47.34,;14.61,-47.32,;15.4,-48.64,;14.64,-49.98,;16.94,-48.62,;17.69,-47.28,;19.23,-47.26,;20.02,-48.58,;19.27,-49.92,;20.07,-51.25,;17.72,-49.95,;19.99,-45.92,;19.34,-44.51,;20.47,-43.47,;21.82,-44.22,;23.22,-43.58,;24.56,-44.32,;24.59,-45.86,;25.93,-46.61,;27.25,-45.82,;27.22,-44.27,;25.88,-43.53,;28.6,-46.57,;28.63,-48.1,;29.92,-45.77,;21.52,-45.73,;10.74,-46.04,)| Show InChI InChI=1S/C24H28N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-5,10-12,16,18H,6-9,13-14H2,1-2H3,(H,25,31)(H,32,33)/t16-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305844
(4-((5-(2-(3-methoxybenzylcarbamoyl)-6-methylpyridi...)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)c1 Show InChI InChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4-3-5-20(11-17)34-2)22-27-29-30(28-22)14-16-6-8-18(9-7-16)24(32)33/h3-12H,13-14H2,1-2H3,(H,25,31)(H,32,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142473
(CHEMBL3758194)Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@@H](CO3)C(O)=O)n2)ccc1F |r| Show InChI InChI=1S/C21H22FN7O6/c1-11-24-15(19-26-28-29(27-19)8-13-9-35-18(10-34-13)21(31)32)6-16(25-11)20(30)23-7-12-3-4-14(22)17(5-12)33-2/h3-6,13,18H,7-10H2,1-2H3,(H,23,30)(H,31,32)/t13-,18-/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
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305858
(CHEMBL605928 | trans-4-((5-(2-(4-fluoro-3-methylbe...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(C)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(4.82,-51.39,;4.03,-50.06,;4.78,-48.72,;3.99,-47.4,;2.44,-47.42,;1.69,-48.76,;2.48,-50.09,;.15,-48.78,;-.6,-50.12,;-.64,-47.46,;-2.18,-47.48,;-2.96,-46.15,;-2.21,-44.81,;-3,-43.49,;-4.54,-43.51,;-5.33,-42.19,;-5.29,-44.86,;-6.83,-44.89,;-4.5,-46.18,;4.74,-46.06,;4.1,-44.65,;5.23,-43.61,;6.57,-44.36,;7.97,-43.72,;9.32,-44.46,;9.34,-46,;10.69,-46.75,;12.01,-45.96,;11.98,-44.41,;10.63,-43.67,;13.36,-46.71,;13.39,-48.24,;14.68,-45.91,;6.27,-45.87,)| Show InChI InChI=1S/C24H27FN6O3/c1-14-9-17(5-8-20(14)25)12-26-23(32)21-11-19(10-15(2)27-21)22-28-30-31(29-22)13-16-3-6-18(7-4-16)24(33)34/h5,8-11,16,18H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t16-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142443
(CHEMBL3758625)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)NS(C)(=O)=O)n2)c1 |r,wU:23.23,wD:26.30,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;1.11,9.64,;.48,8.24,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;3.6,12.58,;-1.25,3.96,;5.33,-6.17,)| Show InChI InChI=1S/C24H31N7O4S/c1-16-11-19(13-22(26-16)24(32)25-14-18-5-4-6-21(12-18)35-2)23-27-30-31(28-23)15-17-7-9-20(10-8-17)29-36(3,33)34/h4-6,11-13,17,20,29H,7-10,14-15H2,1-3H3,(H,25,32)/t17-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305856
(CHEMBL603206 | trans-4-((5-(2-(3-chloro-4-fluorobe...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(Cl)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(3.2,-37.11,;2.41,-35.78,;3.16,-34.44,;2.37,-33.12,;.83,-33.14,;.07,-34.48,;.86,-35.81,;-1.47,-34.5,;-2.22,-35.84,;-2.25,-33.18,;-3.79,-33.2,;-4.58,-31.87,;-3.83,-30.53,;-4.62,-29.21,;-6.16,-29.23,;-6.95,-27.91,;-6.91,-30.58,;-8.45,-30.61,;-6.12,-31.9,;3.12,-31.78,;2.48,-30.37,;3.61,-29.33,;4.96,-30.08,;6.36,-29.44,;7.7,-30.18,;7.72,-31.72,;9.07,-32.47,;10.39,-31.68,;10.36,-30.13,;9.02,-29.39,;11.74,-32.43,;11.77,-33.96,;13.06,-31.63,;4.66,-31.59,)| Show InChI InChI=1S/C23H24ClFN6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-19(25)18(24)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,26,32)(H,33,34)/t14-,16- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305855
(CHEMBL595156 | trans-4-((5-(2-(4-fluoro-3-methoxyb...)Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)ccc1F |r,wU:24.28,wD:21.21,(17.07,-17.7,;17.86,-19.02,;19.4,-18.99,;20.19,-20.31,;21.73,-20.28,;22.52,-21.61,;24.06,-21.59,;24.85,-22.91,;24.09,-24.26,;26.39,-22.89,;27.14,-21.55,;28.68,-21.53,;29.47,-22.85,;28.72,-24.2,;29.52,-25.52,;27.17,-24.22,;29.44,-20.19,;28.79,-18.78,;29.92,-17.74,;31.27,-18.49,;32.67,-17.85,;34.01,-18.6,;34.04,-20.13,;35.38,-20.88,;36.7,-20.09,;36.67,-18.54,;35.33,-17.8,;38.05,-20.84,;38.08,-22.38,;39.37,-20.04,;30.97,-20,;22.48,-18.94,;21.7,-17.62,;20.16,-17.64,;19.37,-16.32,)| Show InChI InChI=1S/C24H27FN6O4/c1-14-9-18(22-28-30-31(29-22)13-15-3-6-17(7-4-15)24(33)34)11-20(27-14)23(32)26-12-16-5-8-19(25)21(10-16)35-2/h5,8-11,15,17H,3-4,6-7,12-13H2,1-2H3,(H,26,32)(H,33,34)/t15-,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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM12576
(Bisphosphonate 1 | CHEMBL923 | JMC515594 Compound ...)Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| 0.360 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Mus musculus (Mouse)) | BDBM50387593
(CHEMBL2057726)Show SMILES Cc1nc(N)nc2n(C3CCCC3)c(=O)c(cc12)-c1cn[nH]c1 Show InChI InChI=1S/C16H18N6O/c1-9-12-6-13(10-7-18-19-8-10)15(23)22(11-4-2-3-5-11)14(12)21-16(17)20-9/h6-8,11H,2-5H2,1H3,(H,18,19)(H2,17,20,21) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 0.436 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mouse PI3Kalpha |
Bioorg Med Chem Lett 22: 5098-103 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077223
(CHEMBL3416881)Show SMILES CN(C)C(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 Show InChI InChI=1S/C25H26ClN3O3/c1-27(2)23(30)15-29-14-20(19-8-7-18(26)13-22(19)29)24(31)28-11-9-25(10-12-28)21-6-4-3-5-17(21)16-32-25/h3-8,13-14H,9-12,15-16H2,1-2H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305857
(CHEMBL594932 | trans-4-((5-(2-(4-fluoro-3-(trifluo...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(c1)C(F)(F)F)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:30.35,wD:27.28,(30.42,-38.58,;29.63,-37.25,;30.37,-35.91,;29.59,-34.59,;28.04,-34.61,;27.29,-35.95,;28.08,-37.28,;25.75,-35.97,;24.99,-37.31,;24.96,-34.65,;23.42,-34.67,;22.63,-33.34,;23.38,-32,;22.6,-30.68,;21.06,-30.7,;20.27,-29.38,;20.3,-32.05,;21.09,-33.37,;18.76,-32.08,;17.97,-30.75,;18.02,-33.42,;17.22,-32.07,;30.34,-33.25,;29.7,-31.84,;30.83,-30.8,;32.17,-31.55,;33.57,-30.91,;34.92,-31.65,;34.94,-33.19,;36.28,-33.94,;37.6,-33.15,;37.57,-31.6,;36.23,-30.86,;38.96,-33.9,;38.98,-35.43,;40.28,-33.1,;31.87,-33.06,)| Show InChI InChI=1S/C24H24F4N6O3/c1-13-8-17(21-31-33-34(32-21)12-14-2-5-16(6-3-14)23(36)37)10-20(30-13)22(35)29-11-15-4-7-19(25)18(9-15)24(26,27)28/h4,7-10,14,16H,2-3,5-6,11-12H2,1H3,(H,29,35)(H,36,37)/t14-,16- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.620 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50098378
((1-Hydroxy-1-phosphono-2-pyridin-2-yl-ethyl)-phosp...)Show InChI InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h1-4,9H,5H2,(H2,10,11,12)(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.740 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50373094
(CHEMBL408608)Show SMILES CC1CCCN=C1N=C(P(O)(O)O)P(O)(O)=O |w:7.7,c:5| Show InChI InChI=1S/C7H16N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h5,10-12,16H,2-4H2,1H3,(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86998
((2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,3]...)Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(F)cc1F Show InChI InChI=1S/C25H18F5NO3/c26-14-4-6-17(20(29)10-14)25(18-7-5-15(27)11-21(18)30)33-22-12-16(19(28)13-23(22)34-25)24(32)31-8-2-1-3-9-31/h4-7,10-13H,1-3,8-9H2 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077452
(CHEMBL3416868)Show SMILES CN1CCN(CC1)C(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 Show InChI InChI=1S/C28H31ClN4O3/c1-30-12-14-31(15-13-30)26(34)18-33-17-23(22-7-6-21(29)16-25(22)33)27(35)32-10-8-28(9-11-32)24-5-3-2-4-20(24)19-36-28/h2-7,16-17H,8-15,18-19H2,1H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077217
(CHEMBL3416885)Show SMILES CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 Show InChI InChI=1S/C25H28ClN3O2/c1-27(2)13-14-29-16-21(20-8-7-19(26)15-23(20)29)24(30)28-11-9-25(10-12-28)22-6-4-3-5-18(22)17-31-25/h3-8,15-16H,9-14,17H2,1-2H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077221
(CHEMBL3416883)Show SMILES CN1CCC[C@H]1Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 |r| Show InChI InChI=1S/C27H30ClN3O2/c1-29-12-4-6-21(29)16-31-17-23(22-9-8-20(28)15-25(22)31)26(32)30-13-10-27(11-14-30)24-7-3-2-5-19(24)18-33-27/h2-3,5,7-9,15,17,21H,4,6,10-14,16,18H2,1H3/t21-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50098390
((3-methylpyridin-2-ylamino)methylenediphosphonic a...)Show InChI InChI=1S/C7H12N2O6P2/c1-5-3-2-4-8-6(5)9-7(16(10,11)12)17(13,14)15/h2-4,7H,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 1.09 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142269
(CHEMBL3759811)Show SMILES COc1cc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)ccc1F |r,wU:21.21,wD:24.25,(7.72,-7.87,;6.65,-8.48,;5.32,-7.71,;5.33,-6.17,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;-1.95,9.33,;-1.32,10.73,;.21,10.89,;.84,12.3,;2.07,12.42,;1.11,9.64,;.48,8.24,;-1.25,3.96,;2.66,-6.16,;2.65,-7.7,;3.98,-8.48,;3.98,-9.71,)| Show InChI InChI=1S/C24H29FN6O3/c1-15-9-19(23-28-30-31(29-23)13-16-3-5-17(14-32)6-4-16)11-21(27-15)24(33)26-12-18-7-8-20(25)22(10-18)34-2/h7-11,16-17,32H,3-6,12-14H2,1-2H3,(H,26,33)/t16-,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
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077222
(CHEMBL3416882)Show SMILES Clc1ccc2c(cn(C[C@@H]3CCCN3)c2c1)C(=O)N1CCC2(CC1)OCc1ccccc21 |r| Show InChI InChI=1S/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305854
(CHEMBL604139 | trans-4-((5-(2-(4-fluoro-3-hydroxyb...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(O)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:27.32,wD:24.25,(2.92,-23.18,;2.12,-21.86,;2.87,-20.52,;2.08,-19.2,;.54,-19.22,;-.21,-20.56,;.57,-21.89,;-1.75,-20.58,;-2.51,-21.92,;-2.54,-19.26,;-4.08,-19.27,;-4.87,-17.95,;-4.12,-16.61,;-4.9,-15.29,;-6.44,-15.31,;-7.23,-13.98,;-7.2,-16.66,;-8.74,-16.68,;-6.41,-17.98,;2.84,-17.86,;2.19,-16.45,;3.32,-15.41,;4.67,-16.16,;6.07,-15.51,;7.41,-16.26,;7.44,-17.8,;8.78,-18.54,;10.1,-17.75,;10.07,-16.21,;8.73,-15.46,;11.45,-18.5,;11.48,-20.04,;12.77,-17.71,;4.37,-17.67,)| Show InChI InChI=1S/C23H25FN6O4/c1-13-8-17(10-19(26-13)22(32)25-11-15-4-7-18(24)20(31)9-15)21-27-29-30(28-21)12-14-2-5-16(6-3-14)23(33)34/h4,7-10,14,16,31H,2-3,5-6,11-12H2,1H3,(H,25,32)(H,33,34)/t14-,16- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142440
(CHEMBL3759727)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CC3)NC(C)=O)n2)c1 |r,wD:26.30,23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;-1.25,3.96,;5.33,-6.17,)| Show InChI InChI=1S/C25H31N7O3/c1-16-11-20(13-23(27-16)25(34)26-14-19-5-4-6-22(12-19)35-3)24-29-31-32(30-24)15-18-7-9-21(10-8-18)28-17(2)33/h4-6,11-13,18,21H,7-10,14-15H2,1-3H3,(H,26,34)(H,28,33)/t18-,21+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305850
(CHEMBL593258 | trans-4-((5-(2-(3-hydroxybenzylcarb...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(O)c1)-c1nnn(C[C@H]2CC[C@@H](CC2)C(O)=O)n1 |r,wU:26.31,wD:23.24,(29.74,-40.23,;28.95,-38.91,;29.7,-37.57,;28.91,-36.25,;27.36,-36.27,;26.61,-37.61,;27.4,-38.94,;25.07,-37.63,;24.32,-38.97,;24.28,-36.3,;22.74,-36.32,;21.96,-35,;22.71,-33.66,;21.92,-32.34,;20.38,-32.35,;19.63,-33.71,;18.09,-33.73,;20.42,-35.03,;29.66,-34.9,;29.02,-33.5,;30.15,-32.45,;31.49,-33.21,;32.89,-32.56,;34.24,-33.31,;34.26,-34.85,;35.61,-35.59,;36.93,-34.8,;36.9,-33.25,;35.55,-32.51,;38.28,-35.55,;38.31,-37.09,;39.6,-34.76,;31.19,-34.72,)| Show InChI InChI=1S/C23H26N6O4/c1-14-9-18(11-20(25-14)22(31)24-12-16-3-2-4-19(30)10-16)21-26-28-29(27-21)13-15-5-7-17(8-6-15)23(32)33/h2-4,9-11,15,17,30H,5-8,12-13H2,1H3,(H,24,31)(H,32,33)/t15-,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
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305852
(CHEMBL603857 | trans-4-((5-(2-(3-isopropoxybenzylc...)Show SMILES CC(C)Oc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C(O)=O)n2)c1 |r,wU:28.32,wD:25.25,(-8.9,-3.29,;-7.36,-3.27,;-6.57,-4.59,;-6.61,-1.92,;-5.07,-1.9,;-4.32,-.54,;-2.78,-.53,;-1.99,-1.85,;-2.74,-3.19,;-1.96,-4.51,;-.42,-4.49,;.37,-5.82,;-.38,-7.16,;1.91,-5.8,;2.66,-4.45,;4.21,-4.44,;4.99,-5.76,;4.25,-7.1,;5.04,-8.42,;2.7,-7.13,;4.96,-3.09,;4.32,-1.69,;5.45,-.64,;6.79,-1.4,;8.19,-.75,;9.54,-1.5,;9.56,-3.03,;10.9,-3.78,;12.23,-2.99,;12.2,-1.44,;10.85,-.7,;13.58,-3.74,;13.61,-5.28,;14.9,-2.95,;6.49,-2.91,;-4.28,-3.21,)| Show InChI InChI=1S/C26H32N6O4/c1-16(2)36-22-6-4-5-19(12-22)14-27-25(33)23-13-21(11-17(3)28-23)24-29-31-32(30-24)15-18-7-9-20(10-8-18)26(34)35/h4-6,11-13,16,18,20H,7-10,14-15H2,1-3H3,(H,27,33)(H,34,35)/t18-,20- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142266
(CHEMBL3759468)Show SMILES COc1cc(CNC(=O)c2cc(nc(C)n2)-c2nnn(C[C@H]3CO[C@H](CO)CO3)n2)ccc1F |r| Show InChI InChI=1S/C21H24FN7O5/c1-12-24-17(20-26-28-29(27-20)8-14-10-34-15(9-30)11-33-14)6-18(25-12)21(31)23-7-13-3-4-16(22)19(5-13)32-2/h3-6,14-15,30H,7-11H2,1-2H3,(H,23,31)/t14-,15+/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
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Mus musculus (Mouse)) | BDBM50387590
(CHEMBL2057725 | US8633204, 111)Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n(C2CCCC2)c1=O Show InChI InChI=1S/C19H21N5O2/c1-11-14-9-15(12-7-8-16(26-2)21-10-12)18(25)24(13-5-3-4-6-13)17(14)23-19(20)22-11/h7-10,13H,3-6H2,1-2H3,(H2,20,22,23) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.56 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mouse PI3Kalpha |
Bioorg Med Chem Lett 22: 5098-103 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58 |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50373098
(CHEMBL259729)Show InChI InChI=1S/C7H17NO7P2/c9-7(16(10,11)12,17(13,14)15)5-6-3-1-2-4-8-6/h6,8-9H,1-5H2,(H2,10,11,12)(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077310
(CHEMBL3416869)Show SMILES CN(C)CCNC(=O)Cn1cc(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccc(Cl)cc12 Show InChI InChI=1S/C27H31ClN4O3/c1-30(2)14-11-29-25(33)17-32-16-22(21-8-7-20(28)15-24(21)32)26(34)31-12-9-27(10-13-31)23-6-4-3-5-19(23)18-35-27/h3-8,15-16H,9-14,17-18H2,1-2H3,(H,29,33) | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Mus musculus (Mouse)) | BDBM50387582
(CHEMBL2057736 | US8633204, 196)Show SMILES COc1ncc(cc1F)-c1cc2c(C)nc(N)nc2n(N2CCCC2)c1=O Show InChI InChI=1S/C18H19FN6O2/c1-10-12-8-13(11-7-14(19)16(27-2)21-9-11)17(26)25(24-5-3-4-6-24)15(12)23-18(20)22-10/h7-9H,3-6H2,1-2H3,(H2,20,22,23) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mouse PI3Kalpha |
Bioorg Med Chem Lett 22: 5098-103 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142442
(CHEMBL3759997)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)NC(C)=O)n2)c1 |r,wU:26.30,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;2.37,12.45,;3.09,11.45,;2.88,13.58,;-1.25,3.96,;5.33,-6.17,)| Show InChI InChI=1S/C25H31N7O3/c1-16-11-20(13-23(27-16)25(34)26-14-19-5-4-6-22(12-19)35-3)24-29-31-32(30-24)15-18-7-9-21(10-8-18)28-17(2)33/h4-6,11-13,18,21H,7-10,14-15H2,1-3H3,(H,26,34)(H,28,33)/t18-,21- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Vasopressin V1a receptor
(Homo sapiens (Human)) | BDBM50077213
(CHEMBL3416860)Show SMILES Cc1c(C(=O)N2CCC3(CC2)OCc2ccccc32)c2ccccc2n1Cc1ccccc1 Show InChI InChI=1S/C29H28N2O2/c1-21-27(24-12-6-8-14-26(24)31(21)19-22-9-3-2-4-10-22)28(32)30-17-15-29(16-18-30)25-13-7-5-11-23(25)20-33-29/h2-14H,15-20H2,1H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-vasopressin from human vasopressin 1a receptor expressed in HEK293 cell membranes after 1 hr by scintillation proximity assay |
J Med Chem 58: 2275-89 (2015)
Article DOI: 10.1021/jm501745f
BindingDB Entry DOI: 10.7270/Q2JW8GK0 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM87007
((2-(2,4-dichlorophenyl)-6-fluoro-2-(4-methoxypheny...)Show SMILES COc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCCCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C26H22Cl2FNO4/c1-32-18-8-5-16(6-9-18)26(20-10-7-17(27)13-21(20)28)33-23-14-19(22(29)15-24(23)34-26)25(31)30-11-3-2-4-12-30/h5-10,13-15H,2-4,11-12H2,1H3 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142503
(CHEMBL3759520)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)c1 |r,wU:26.27,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;.84,12.3,;2.07,12.42,;-1.32,10.73,;-1.95,9.33,;-1.25,3.96,;5.33,-6.17,)| Show InChI InChI=1S/C24H30N6O3/c1-16-10-20(23-27-29-30(28-23)14-17-6-8-18(15-31)9-7-17)12-22(26-16)24(32)25-13-19-4-3-5-21(11-19)33-2/h3-5,10-12,17-18,31H,6-9,13-15H2,1-2H3,(H,25,32)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305833
(4-((5-(2-(3-methoxybenzylcarbamoyl)pyridin-4-yl)-2...)Show SMILES COc1cccc(CNC(=O)c2cc(ccn2)-c2nnn(Cc3ccc(cc3)C(O)=O)n2)c1 Show InChI InChI=1S/C23H20N6O4/c1-33-19-4-2-3-16(11-19)13-25-22(30)20-12-18(9-10-24-20)21-26-28-29(27-21)14-15-5-7-17(8-6-15)23(31)32/h2-12H,13-14H2,1H3,(H,25,30)(H,31,32) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Voltage-dependent L-type calcium channel subunit alpha-1C
(RAT) | BDBM50079458
(2,6-Dimethyl-4-[3-methyl-5-(2-naphthalen-1-yl-ethy...)Show SMILES CCOC(=O)C1C(c2c(C)noc2CCc2cccc3ccccc23)C(C(=O)OCC)=C(C)N=C1C |c:36,t:33| Show InChI InChI=1S/C29H32N2O5/c1-6-34-28(32)25-17(3)30-18(4)26(29(33)35-7-2)27(25)24-19(5)31-36-23(24)16-15-21-13-10-12-20-11-8-9-14-22(20)21/h8-14,25,27H,6-7,15-16H2,1-5H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
State University of New York
Curated by ChEMBL
| Assay Description
Displacement of [3H](+)-PN200-110 binding from calcium channels of rat cardiac membranes. |
J Med Chem 42: 3087-93 (1999)
Article DOI: 10.1021/jm980439q
BindingDB Entry DOI: 10.7270/Q20C4TZD |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50115104
((pyridin-2-ylamino)methylenediphosphonic acid | 2-...)Show InChI InChI=1S/C6H10N2O6P2/c9-15(10,11)6(16(12,13)14)8-5-3-1-2-4-7-5/h1-4,6H,(H,7,8)(H2,9,10,11)(H2,12,13,14) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50115106
(2-(pyridin-2-ylamino)ethane-1,1-diyldiphosphonic a...)Show InChI InChI=1S/C7H12N2O6P2/c10-16(11,12)7(17(13,14)15)5-9-6-3-1-2-4-8-6/h1-4,7H,5H2,(H,8,9)(H2,10,11,12)(H2,13,14,15) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305845
(4-((5-(2-methyl-6-(3-(trifluoromethyl)benzylcarbam...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1cccc(c1)C(F)(F)F)-c1nnn(Cc2ccc(cc2)C(O)=O)n1 Show InChI InChI=1S/C24H19F3N6O3/c1-14-9-18(21-30-32-33(31-21)13-15-5-7-17(8-6-15)23(35)36)11-20(29-14)22(34)28-12-16-3-2-4-19(10-16)24(25,26)27/h2-11H,12-13H2,1H3,(H,28,34)(H,35,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50142598
(CHEMBL3758657)Show SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)-c2nnn(C[C@H]3CC[C@@H](CC3)C#N)n2)c1 |r,wU:26.30,wD:23.23,(6.64,-9.72,;6.65,-8.49,;5.32,-7.71,;3.98,-8.48,;2.65,-7.7,;2.66,-6.16,;3.99,-5.4,;4,-3.86,;2.66,-3.08,;2.67,-1.54,;3.73,-.93,;1.33,-.77,;1.33,.77,;,1.54,;-1.33,.77,;-1.33,-.77,;-2.4,-1.39,;,-1.54,;,3.08,;1.24,3.97,;.77,5.43,;-.77,5.43,;-1.68,6.67,;-1.05,8.08,;.48,8.24,;1.11,9.64,;.21,10.89,;-1.32,10.73,;-1.95,9.33,;.84,12.3,;1.34,13.42,;-1.25,3.96,;5.33,-6.17,)| Show InChI InChI=1S/C24H27N7O2/c1-16-10-20(23-28-30-31(29-23)15-18-8-6-17(13-25)7-9-18)12-22(27-16)24(32)26-14-19-4-3-5-21(11-19)33-2/h3-5,10-12,17-18H,6-9,14-15H2,1-2H3,(H,26,32)/t17-,18- | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of full length human recombinant MMP13 using MCA-Arg-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-Glu-Arg-NH2 as substrate preincubated for 60 mins followe... |
J Med Chem 59: 313-27 (2016)
Article DOI: 10.1021/acs.jmedchem.5b01434
BindingDB Entry DOI: 10.7270/Q20G3N0F |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86989
(1-(2,2-bis(2,4-difluorophenyl)-6-fluorobenzo[d][1,...)Show SMILES Fc1ccc(c(F)c1)C1(Oc2cc(F)c(cc2O1)S(=O)(=O)N1CCC(F)(F)CC1)c1ccc(F)cc1F Show InChI InChI=1S/C24H16F7NO4S/c25-13-1-3-15(17(27)9-13)24(16-4-2-14(26)10-18(16)28)35-20-11-19(29)22(12-21(20)36-24)37(33,34)32-7-5-23(30,31)6-8-32/h1-4,9-12H,5-8H2 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 2
(Homo sapiens (Human)) | BDBM86984
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
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| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50373097
(CHEMBL406820)Show InChI InChI=1S/C7H17NO6P2/c9-15(10,11)7(16(12,13)14)5-6-3-1-2-4-8-6/h6-8H,1-5H2,(H2,9,10,11)(H2,12,13,14) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3.28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Cannabinoid receptor 1
(Homo sapiens (Human)) | BDBM86984
((R)-[2-(2,4-dichloro-phenyl)-6-fluoro-2-(4-fluoro-...)Show SMILES Fc1ccc(cc1)C1(Oc2cc(F)c(cc2O1)C(=O)N1CCOCC1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C24H17Cl2F2NO4/c25-15-3-6-18(19(26)11-15)24(14-1-4-16(27)5-2-14)32-21-12-17(20(28)13-22(21)33-24)23(30)29-7-9-31-10-8-29/h1-6,11-13H,7-10H2 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| Purchase
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-La Roche Ltd.
Curated by PDSP Ki Database
| |
J Med Chem 51: 2115-27 (2008)
Article DOI: 10.1021/jm701487t
BindingDB Entry DOI: 10.7270/Q26H4G0Z |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM50173792
(2-(2-aminophenyl)-1-hydroxyethane-1,1-diyldiphosph...)Show InChI InChI=1S/C8H13NO7P2/c9-7-4-2-1-3-6(7)5-8(10,17(11,12)13)18(14,15)16/h1-4,10H,5,9H2,(H2,11,12,13)(H2,14,15,16) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair | |
Collagenase 3
(Homo sapiens (Human)) | BDBM50305840
(4-((5-(2-(3,4-difluorobenzylcarbamoyl)-6-methylpyr...)Show SMILES Cc1cc(cc(n1)C(=O)NCc1ccc(F)c(F)c1)-c1nnn(Cc2ccc(cc2)C(O)=O)n1 Show InChI InChI=1S/C23H18F2N6O3/c1-13-8-17(10-20(27-13)22(32)26-11-15-4-7-18(24)19(25)9-15)21-28-30-31(29-21)12-14-2-5-16(6-3-14)23(33)34/h2-10H,11-12H2,1H3,(H,26,32)(H,33,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant full length MMP13 assessed as type 3 collagen cleavage activity after 18 hrs |
Bioorg Med Chem Lett 20: 576-80 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.081
BindingDB Entry DOI: 10.7270/Q2JS9QHB |
More data for this
Ligand-Target Pair | |
Farnesyl pyrophosphate synthase
(Homo sapiens (Human)) | BDBM12577
(Bisphosphonate 2 | CHEMBL997 | JMC515594 Compound ...)Show InChI InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
MMDB
PDB
Article
PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Oxford
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins |
J Med Chem 51: 2187-95 (2008)
Article DOI: 10.1021/jm7015733
BindingDB Entry DOI: 10.7270/Q2W95B18 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
(Mus musculus (Mouse)) | BDBM50387589
(CHEMBL2057727 | US8633204, 206)Show SMILES COc1ccc(cn1)-c1cc2c(C)nc(N)nc2n(C2CCC2)c1=O Show InChI InChI=1S/C18H19N5O2/c1-10-13-8-14(11-6-7-15(25-2)20-9-11)17(24)23(12-4-3-5-12)16(13)22-18(19)21-10/h6-9,12H,3-5H2,1-2H3,(H2,19,21,22) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of mouse PI3Kalpha |
Bioorg Med Chem Lett 22: 5098-103 (2012)
Article DOI: 10.1016/j.bmcl.2012.05.100
BindingDB Entry DOI: 10.7270/Q2CF9R58 |
More data for this
Ligand-Target Pair | |
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