Found 220 hits with Last Name = 'sörme' and Initial = 'p' 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 |
|---|
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394015
(CHEMBL2158468)Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(1.9,-44.89,;.56,-45.66,;-.77,-44.89,;-.77,-43.35,;-2.11,-42.59,;-3.45,-43.36,;-4.78,-42.59,;-4.78,-41.04,;-3.45,-40.27,;-2.11,-41.04,;-.78,-40.26,;-.79,-38.72,;.55,-41.03,;1.88,-40.25,;3.05,-38.95,;4.39,-39.41,;5.78,-39.04,;4.79,-40.33,;3.37,-39.8,;3.34,-38.2,;4.35,-36.96,;4.34,-35.41,;5.76,-37.51,;3.01,-37.46,;-6.11,-43.36,;-7.45,-42.59,;-6.12,-44.9,)| Show InChI InChI=1S/C21H31N3O2S/c1-4-7-27-20-16(5-6-17(22-20)24(2)3)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h5-6,13-15,18,26H,4,7-12H2,1-3H3,(H,23,25)/t13?,14?,15?,18-,21- | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394013
(CHEMBL2158466)Show SMILES CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(1.31,-29.92,;-.02,-30.69,;-1.35,-29.92,;-1.36,-28.38,;-2.69,-27.61,;-4.03,-28.39,;-5.36,-27.62,;-6.7,-28.38,;-8.03,-27.61,;-5.36,-26.07,;-4.03,-25.3,;-2.7,-26.06,;-1.37,-25.29,;-1.37,-23.75,;-.03,-26.05,;1.3,-25.28,;2.47,-23.97,;3.81,-24.44,;5.19,-24.06,;4.2,-25.36,;2.79,-24.82,;2.75,-23.23,;3.77,-21.98,;3.76,-20.44,;5.18,-22.54,;2.43,-22.49,)| Show InChI InChI=1S/C20H29N3O2S/c1-3-6-26-19-15(4-5-16(21-2)22-19)18(24)23-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h4-5,12-14,17,25H,3,6-11H2,1-2H3,(H,21,22)(H,23,24)/t12?,13?,14?,17-,20- | 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 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394014
(CHEMBL2158467)Show SMILES CCCSc1nc(NC)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(21.02,-29.8,;19.69,-30.57,;18.35,-29.81,;18.35,-28.27,;17.02,-27.5,;15.68,-28.27,;14.35,-27.5,;13.01,-28.27,;11.68,-27.5,;14.35,-25.95,;15.68,-25.18,;17.01,-25.95,;18.34,-25.17,;18.34,-23.63,;19.68,-25.94,;21.01,-25.16,;22.18,-23.86,;23.51,-24.32,;24.9,-23.95,;23.91,-25.24,;22.5,-24.71,;22.46,-23.12,;23.48,-21.87,;23.47,-20.32,;24.88,-22.42,;22.14,-22.37,)| Show InChI InChI=1S/C19H28N4O2S/c1-3-4-26-17-14(10-21-18(20-2)23-17)16(24)22-15-12-5-11-6-13(15)9-19(25,7-11)8-12/h10-13,15,25H,3-9H2,1-2H3,(H,22,24)(H,20,21,23)/t11?,12?,13?,15-,19- | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394016
(CHEMBL2158469)Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.18,-44.42,;21.85,-45.2,;20.52,-44.43,;20.51,-42.89,;19.18,-42.12,;17.84,-42.89,;16.51,-42.12,;16.51,-40.58,;17.84,-39.81,;19.17,-40.57,;20.5,-39.79,;20.5,-38.25,;21.84,-40.56,;23.17,-39.79,;24.34,-38.48,;25.68,-38.94,;27.07,-38.57,;26.08,-39.87,;24.66,-39.33,;24.62,-37.74,;25.64,-36.49,;25.63,-34.95,;27.05,-37.04,;24.3,-36.99,;15.17,-42.89,;13.84,-42.12,;15.17,-44.43,)| Show InChI InChI=1S/C20H30N4O2S/c1-4-5-27-18-15(11-21-19(23-18)24(2)3)17(25)22-16-13-6-12-7-14(16)10-20(26,8-12)9-13/h11-14,16,26H,4-10H2,1-3H3,(H,22,25)/t12?,13?,14?,16-,20- | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394017
(CHEMBL2158470)Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(2.84,-3.33,;1.5,-4.1,;.17,-3.33,;.17,-1.79,;-1.17,-1.02,;-2.5,-1.79,;-3.84,-1.02,;-3.84,.52,;-2.51,1.29,;-1.17,.53,;.16,1.3,;.15,2.84,;1.49,.54,;2.82,1.31,;3.99,2.62,;5.33,2.15,;6.72,2.53,;5.73,1.23,;4.31,1.77,;4.28,3.36,;5.29,4.61,;5.28,6.15,;6.7,4.06,;3.96,4.1,;-5.17,-1.8,;-6.5,-1.02,;-7.83,-1.78,;-7.84,-3.32,;-6.51,-4.1,;-5.17,-3.33,)| Show InChI InChI=1S/C23H33N3O3S/c1-2-9-30-22-18(3-4-19(24-22)26-5-7-29-8-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23- | 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 | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394000
(CHEMBL2158481)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1ccc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(5.69,-7.49,;5.71,-9.03,;7.11,-9.59,;7.13,-11.11,;5.74,-11.49,;4.4,-11.02,;4.37,-9.54,;3.23,-12.33,;1.91,-13.1,;.57,-12.34,;.56,-10.8,;-.76,-13.11,;-2.1,-12.35,;-3.42,-13.12,;-3.43,-14.67,;-2.09,-15.44,;-.76,-14.66,;.58,-15.43,;1.35,-16.76,;2.12,-15.43,;-4.76,-15.44,;-6.09,-14.66,;-7.42,-15.42,;-7.43,-16.97,;-6.1,-17.74,;-4.76,-16.98,;4.73,-11.87,;6.14,-12.41,;4.69,-10.28,)| Show InChI InChI=1S/C23H31N3O3/c27-22(25-20-16-9-14-10-17(20)13-23(28,11-14)12-16)18-3-4-19(24-21(18)15-1-2-15)26-5-7-29-8-6-26/h3-4,14-17,20,28H,1-2,5-13H2,(H,25,27)/t14?,16?,17?,20-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394011
(CHEMBL2158464)Show SMILES CCCSc1nc(C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(1.43,-17.15,;.1,-17.92,;-1.24,-17.15,;-1.24,-15.61,;-2.58,-14.84,;-3.91,-15.62,;-5.25,-14.84,;-6.58,-15.61,;-5.24,-13.3,;-3.92,-12.53,;-2.58,-13.29,;-1.25,-12.52,;-1.26,-10.98,;.09,-13.28,;1.41,-12.51,;2.58,-11.2,;3.92,-11.67,;5.31,-11.29,;4.32,-12.59,;2.91,-12.05,;2.87,-10.46,;3.89,-9.21,;3.87,-7.67,;5.29,-9.77,;2.55,-9.72,)| Show InChI InChI=1S/C20H28N2O2S/c1-3-6-25-19-16(5-4-12(2)21-19)18(23)22-17-14-7-13-8-15(17)11-20(24,9-13)10-14/h4-5,13-15,17,24H,3,6-11H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394010
(CHEMBL2158007)Show SMILES CCCSc1ncncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(16.53,-3.98,;15.2,-4.75,;13.87,-3.98,;13.86,-2.44,;12.53,-1.68,;11.19,-2.45,;9.86,-1.68,;9.86,-.13,;11.19,.64,;12.52,-.13,;13.85,.65,;13.85,2.19,;15.19,-.12,;16.52,.66,;17.69,1.97,;19.03,1.5,;20.42,1.87,;19.43,.58,;18.01,1.12,;17.97,2.71,;18.99,3.95,;18.98,5.5,;20.4,3.4,;17.65,3.45,)| Show InChI InChI=1S/C18H25N3O2S/c1-2-3-24-17-14(9-19-10-20-17)16(22)21-15-12-4-11-5-13(15)8-18(23,6-11)7-12/h9-13,15,23H,2-8H2,1H3,(H,21,22)/t11?,12?,13?,15-,18- | 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 | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394012
(CHEMBL2158465)Show SMILES CCCSc1nc(C)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(18.17,-16.91,;16.83,-17.69,;15.5,-16.92,;15.5,-15.38,;14.16,-14.61,;12.83,-15.38,;11.49,-14.61,;10.16,-15.38,;11.49,-13.07,;12.82,-12.3,;14.16,-13.06,;15.49,-12.28,;15.48,-10.74,;16.82,-13.05,;18.15,-12.28,;19.32,-10.97,;20.66,-11.43,;22.05,-11.06,;21.06,-12.36,;19.64,-11.82,;19.61,-10.23,;20.62,-8.98,;20.61,-7.44,;22.03,-9.53,;19.29,-9.48,)| Show InChI InChI=1S/C19H27N3O2S/c1-3-4-25-18-15(10-20-11(2)21-18)17(23)22-16-13-5-12-6-14(16)9-19(24,7-12)8-13/h10,12-14,16,24H,3-9H2,1-2H3,(H,22,23)/t12?,13?,14?,16-,19- | 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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394018
(CHEMBL2158471)Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.49,-4.45,;22.16,-5.23,;20.83,-4.46,;20.83,-2.92,;19.49,-2.15,;18.15,-2.92,;16.82,-2.15,;16.82,-.61,;18.15,.16,;19.48,-.6,;20.82,.18,;20.81,1.72,;22.15,-.59,;23.48,.18,;24.65,1.49,;25.99,1.03,;27.38,1.4,;26.39,.1,;24.97,.64,;24.94,2.23,;25.95,3.48,;25.94,5.02,;27.36,2.93,;24.61,2.98,;15.49,-2.92,;14.16,-2.14,;12.83,-2.9,;12.82,-4.44,;14.15,-5.22,;15.49,-4.45,)| Show InChI InChI=1S/C22H32N4O3S/c1-2-7-30-20-17(13-23-21(25-20)26-3-5-29-6-4-26)19(27)24-18-15-8-14-9-16(18)12-22(28,10-14)11-15/h13-16,18,28H,2-12H2,1H3,(H,24,27)/t14?,15?,16?,18-,22- | 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 | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394001
(CHEMBL2158482)Show SMILES CCCOc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:21:20:13:15.17.16,17:18:23:15.16.22,17:16:13.18.19:23,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(18.84,-18.34,;17.51,-19.11,;16.18,-18.34,;16.17,-16.8,;14.84,-16.03,;13.5,-16.81,;12.17,-16.03,;12.17,-14.49,;13.5,-13.72,;14.83,-14.48,;16.16,-13.71,;16.16,-12.17,;17.5,-14.47,;18.83,-13.7,;20,-12.39,;21.34,-12.86,;22.73,-12.48,;21.74,-13.78,;20.32,-13.24,;20.28,-11.65,;21.3,-10.4,;21.29,-8.86,;22.71,-10.96,;19.96,-10.91,;10.84,-16.81,;9.5,-16.03,;8.17,-16.79,;8.16,-18.33,;9.5,-19.11,;10.84,-18.34,)| Show InChI InChI=1S/C23H33N3O4/c1-2-7-30-22-18(3-4-19(24-22)26-5-8-29-9-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23- | 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 | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394013
(CHEMBL2158466)Show SMILES CCCSc1nc(NC)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(1.31,-29.92,;-.02,-30.69,;-1.35,-29.92,;-1.36,-28.38,;-2.69,-27.61,;-4.03,-28.39,;-5.36,-27.62,;-6.7,-28.38,;-8.03,-27.61,;-5.36,-26.07,;-4.03,-25.3,;-2.7,-26.06,;-1.37,-25.29,;-1.37,-23.75,;-.03,-26.05,;1.3,-25.28,;2.47,-23.97,;3.81,-24.44,;5.19,-24.06,;4.2,-25.36,;2.79,-24.82,;2.75,-23.23,;3.77,-21.98,;3.76,-20.44,;5.18,-22.54,;2.43,-22.49,)| Show InChI InChI=1S/C20H29N3O2S/c1-3-6-26-19-15(4-5-16(21-2)22-19)18(24)23-17-13-7-12-8-14(17)11-20(25,9-12)10-13/h4-5,12-14,17,25H,3,6-11H2,1-2H3,(H,21,22)(H,23,24)/t12?,13?,14?,17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394001
(CHEMBL2158482)Show SMILES CCCOc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:21:20:13:15.17.16,17:18:23:15.16.22,17:16:13.18.19:23,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(18.84,-18.34,;17.51,-19.11,;16.18,-18.34,;16.17,-16.8,;14.84,-16.03,;13.5,-16.81,;12.17,-16.03,;12.17,-14.49,;13.5,-13.72,;14.83,-14.48,;16.16,-13.71,;16.16,-12.17,;17.5,-14.47,;18.83,-13.7,;20,-12.39,;21.34,-12.86,;22.73,-12.48,;21.74,-13.78,;20.32,-13.24,;20.28,-11.65,;21.3,-10.4,;21.29,-8.86,;22.71,-10.96,;19.96,-10.91,;10.84,-16.81,;9.5,-16.03,;8.17,-16.79,;8.16,-18.33,;9.5,-19.11,;10.84,-18.34,)| Show InChI InChI=1S/C23H33N3O4/c1-2-7-30-22-18(3-4-19(24-22)26-5-8-29-9-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394000
(CHEMBL2158481)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1ccc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(5.69,-7.49,;5.71,-9.03,;7.11,-9.59,;7.13,-11.11,;5.74,-11.49,;4.4,-11.02,;4.37,-9.54,;3.23,-12.33,;1.91,-13.1,;.57,-12.34,;.56,-10.8,;-.76,-13.11,;-2.1,-12.35,;-3.42,-13.12,;-3.43,-14.67,;-2.09,-15.44,;-.76,-14.66,;.58,-15.43,;1.35,-16.76,;2.12,-15.43,;-4.76,-15.44,;-6.09,-14.66,;-7.42,-15.42,;-7.43,-16.97,;-6.1,-17.74,;-4.76,-16.98,;4.73,-11.87,;6.14,-12.41,;4.69,-10.28,)| Show InChI InChI=1S/C23H31N3O3/c27-22(25-20-16-9-14-10-17(20)13-23(28,11-14)12-16)18-3-4-19(24-21(18)15-1-2-15)26-5-7-29-8-6-26/h3-4,14-17,20,28H,1-2,5-13H2,(H,25,27)/t14?,16?,17?,20-,23- | 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 | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394006
(CHEMBL2158532)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CCCC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.29.3,29:28:6:4.3.2,THB:8:7:6:4.3.2,29:3:7.28.30:6,2:3:7:30.1.6,2:1:7:4.29.3,(6.13,-38.89,;6.14,-40.43,;7.55,-40.99,;7.57,-42.51,;6.18,-42.89,;4.84,-42.42,;4.8,-40.94,;3.67,-43.73,;2.34,-44.5,;1.01,-43.74,;1,-42.2,;-.33,-44.51,;-1.66,-43.75,;-2.99,-44.52,;-2.99,-46.06,;-1.66,-46.84,;-.32,-46.06,;.92,-46.98,;.91,-48.51,;2.38,-49,;3.29,-47.75,;2.39,-46.5,;-4.32,-46.84,;-5.66,-46.06,;-6.99,-46.82,;-7,-48.36,;-5.66,-49.14,;-4.32,-48.37,;5.16,-43.27,;6.58,-43.81,;5.13,-41.68,)| Show InChI InChI=1S/C24H34N4O3/c29-22(26-20-17-9-15-10-18(20)13-24(30,11-15)12-17)19-14-25-23(28-5-7-31-8-6-28)27-21(19)16-3-1-2-4-16/h14-18,20,30H,1-13H2,(H,26,29)/t15?,17?,18?,20-,24- | 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 | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394017
(CHEMBL2158470)Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(2.84,-3.33,;1.5,-4.1,;.17,-3.33,;.17,-1.79,;-1.17,-1.02,;-2.5,-1.79,;-3.84,-1.02,;-3.84,.52,;-2.51,1.29,;-1.17,.53,;.16,1.3,;.15,2.84,;1.49,.54,;2.82,1.31,;3.99,2.62,;5.33,2.15,;6.72,2.53,;5.73,1.23,;4.31,1.77,;4.28,3.36,;5.29,4.61,;5.28,6.15,;6.7,4.06,;3.96,4.1,;-5.17,-1.8,;-6.5,-1.02,;-7.83,-1.78,;-7.84,-3.32,;-6.51,-4.1,;-5.17,-3.33,)| Show InChI InChI=1S/C23H33N3O3S/c1-2-9-30-22-18(3-4-19(24-22)26-5-7-29-8-6-26)21(27)25-20-16-10-15-11-17(20)14-23(28,12-15)13-16/h3-4,15-17,20,28H,2,5-14H2,1H3,(H,25,27)/t15?,16?,17?,20-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
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 mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394015
(CHEMBL2158468)Show SMILES CCCSc1nc(ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(1.9,-44.89,;.56,-45.66,;-.77,-44.89,;-.77,-43.35,;-2.11,-42.59,;-3.45,-43.36,;-4.78,-42.59,;-4.78,-41.04,;-3.45,-40.27,;-2.11,-41.04,;-.78,-40.26,;-.79,-38.72,;.55,-41.03,;1.88,-40.25,;3.05,-38.95,;4.39,-39.41,;5.78,-39.04,;4.79,-40.33,;3.37,-39.8,;3.34,-38.2,;4.35,-36.96,;4.34,-35.41,;5.76,-37.51,;3.01,-37.46,;-6.11,-43.36,;-7.45,-42.59,;-6.12,-44.9,)| Show InChI InChI=1S/C21H31N3O2S/c1-4-7-27-20-16(5-6-17(22-20)24(2)3)19(25)23-18-14-8-13-9-15(18)12-21(26,10-13)11-14/h5-6,13-15,18,26H,4,7-12H2,1-3H3,(H,23,25)/t13?,14?,15?,18-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394009
(CHEMBL2158535)Show SMILES CCCOc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:21:20:13:15.17.16,17:18:23:15.16.22,17:16:13.18.19:23,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(26.63,-7.07,;25.3,-7.84,;23.96,-7.07,;23.96,-5.53,;22.62,-4.76,;21.29,-5.54,;19.95,-4.76,;19.96,-3.22,;21.28,-2.45,;22.62,-3.21,;23.95,-2.44,;23.94,-.9,;25.29,-3.2,;26.61,-2.43,;27.78,-1.12,;29.12,-1.59,;30.51,-1.21,;29.52,-2.51,;28.11,-1.97,;28.07,-.38,;29.09,.87,;29.07,2.41,;30.49,.31,;27.75,.36,;18.62,-5.54,;17.29,-4.76,;15.96,-5.52,;15.95,-7.06,;17.28,-7.84,;18.62,-7.07,)| Show InChI InChI=1S/C22H32N4O4/c1-2-5-30-20-17(13-23-21(25-20)26-3-6-29-7-4-26)19(27)24-18-15-8-14-9-16(18)12-22(28,10-14)11-15/h13-16,18,28H,2-12H2,1H3,(H,24,27)/t14?,15?,16?,18-,22- | 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 | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394014
(CHEMBL2158467)Show SMILES CCCSc1nc(NC)ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:15.15,wD:22.24,TLB:19:20:25:17.18.24,19:18:15.20.21:25,23:22:15:17.19.18,THB:14:15:25:17.18.24,24:18:15:21.22.25,24:22:15:17.19.18,(21.02,-29.8,;19.69,-30.57,;18.35,-29.81,;18.35,-28.27,;17.02,-27.5,;15.68,-28.27,;14.35,-27.5,;13.01,-28.27,;11.68,-27.5,;14.35,-25.95,;15.68,-25.18,;17.01,-25.95,;18.34,-25.17,;18.34,-23.63,;19.68,-25.94,;21.01,-25.16,;22.18,-23.86,;23.51,-24.32,;24.9,-23.95,;23.91,-25.24,;22.5,-24.71,;22.46,-23.12,;23.48,-21.87,;23.47,-20.32,;24.88,-22.42,;22.14,-22.37,)| Show InChI InChI=1S/C19H28N4O2S/c1-3-4-26-17-14(10-21-18(20-2)23-17)16(24)22-15-12-5-11-6-13(15)9-19(25,7-11)8-12/h10-13,15,25H,3-9H2,1-2H3,(H,22,24)(H,20,21,23)/t11?,12?,13?,15-,19- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350728
(CHEMBL1818291)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)| Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394005
(CHEMBL2158486)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CCC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.28.3,28:27:6:4.3.2,THB:8:7:6:4.3.2,28:3:7.27.29:6,2:3:7:29.1.6,2:1:7:4.28.3,(39.78,-24.32,;39.79,-25.87,;41.19,-26.42,;41.21,-27.95,;39.82,-28.32,;38.49,-27.85,;38.45,-26.37,;37.32,-29.16,;35.99,-29.94,;34.65,-29.17,;34.65,-27.63,;33.32,-29.95,;31.99,-29.18,;30.66,-29.95,;30.66,-31.5,;31.99,-32.27,;33.33,-31.5,;34.66,-32.26,;34.65,-33.8,;36.19,-33.81,;36.2,-32.27,;29.32,-32.27,;27.99,-31.49,;26.66,-32.26,;26.65,-33.8,;27.98,-34.57,;29.33,-33.81,;38.81,-28.7,;40.22,-29.24,;38.77,-27.11,)| Show InChI InChI=1S/C23H32N4O3/c28-21(25-19-16-8-14-9-17(19)12-23(29,10-14)11-16)18-13-24-22(27-4-6-30-7-5-27)26-20(18)15-2-1-3-15/h13-17,19,29H,1-12H2,(H,25,28)/t14?,16?,17?,19-,23- | 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 | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394026
(CHEMBL2158479)Show SMILES Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CCCC1 |r,wU:8.7,wD:15.16,TLB:16:15:8:10.12.11,12:13:18:10.11.17,12:11:8.13.14:18,THB:7:8:18:10.11.17,17:11:8:14.15.18,17:15:8:10.12.11,(-6.22,-2.87,;-4.89,-2.1,;-4.89,-.56,;-3.56,.21,;-2.22,-.55,;-.89,.22,;-.9,1.76,;.44,-.54,;1.77,.23,;2.94,1.54,;4.28,1.07,;5.67,1.45,;4.68,.15,;3.26,.69,;3.23,2.28,;4.24,3.53,;4.23,5.07,;5.65,2.97,;2.91,3.02,;-2.22,-2.1,;-3.55,-2.88,;-.99,-3.03,;-1.01,-4.57,;.44,-5.07,;1.37,-3.84,;.49,-2.58,)| Show InChI InChI=1S/C21H29N3O2/c1-12-22-11-17(19(23-12)14-4-2-3-5-14)20(25)24-18-15-6-13-7-16(18)10-21(26,8-13)9-15/h11,13-16,18,26H,2-10H2,1H3,(H,24,25)/t13?,15?,16?,18-,21- | 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 | 68 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394009
(CHEMBL2158535)Show SMILES CCCOc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:21:20:13:15.17.16,17:18:23:15.16.22,17:16:13.18.19:23,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(26.63,-7.07,;25.3,-7.84,;23.96,-7.07,;23.96,-5.53,;22.62,-4.76,;21.29,-5.54,;19.95,-4.76,;19.96,-3.22,;21.28,-2.45,;22.62,-3.21,;23.95,-2.44,;23.94,-.9,;25.29,-3.2,;26.61,-2.43,;27.78,-1.12,;29.12,-1.59,;30.51,-1.21,;29.52,-2.51,;28.11,-1.97,;28.07,-.38,;29.09,.87,;29.07,2.41,;30.49,.31,;27.75,.36,;18.62,-5.54,;17.29,-4.76,;15.96,-5.52,;15.95,-7.06,;17.28,-7.84,;18.62,-7.07,)| Show InChI InChI=1S/C22H32N4O4/c1-2-5-30-20-17(13-23-21(25-20)26-3-6-29-7-4-26)19(27)24-18-15-8-14-9-16(18)12-22(28,10-14)11-15/h13-16,18,28H,2-12H2,1H3,(H,24,27)/t14?,15?,16?,18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 78 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394007
(CHEMBL2158533)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CCCCC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.30.3,30:29:6:4.3.2,THB:8:7:6:4.3.2,30:3:7.29.31:6,2:3:7:31.1.6,2:1:7:4.30.3,(25.8,-38.85,;25.82,-40.4,;27.22,-40.95,;27.24,-42.48,;25.85,-42.85,;24.52,-42.39,;24.48,-40.9,;23.35,-43.69,;22.02,-44.47,;20.68,-43.7,;20.68,-42.16,;19.35,-44.48,;18.02,-43.71,;16.69,-44.48,;16.68,-46.03,;18.02,-46.8,;19.36,-46.03,;20.69,-46.8,;20.69,-48.34,;22.01,-49.1,;23.35,-48.34,;23.35,-46.8,;22.01,-46.02,;15.35,-46.8,;14.02,-46.03,;12.69,-46.79,;12.68,-48.33,;14.01,-49.1,;15.36,-48.34,;24.84,-43.24,;26.25,-43.77,;24.8,-41.65,)| Show InChI InChI=1S/C25H36N4O3/c30-23(27-21-18-10-16-11-19(21)14-25(31,12-16)13-18)20-15-26-24(29-6-8-32-9-7-29)28-22(20)17-4-2-1-3-5-17/h15-19,21,31H,1-14H2,(H,27,30)/t16?,18?,19?,21-,25- | 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 | 80 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350748
(CHEMBL1818297)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN)CC2)CC1 |r,wU:9.8,wD:12.12,(42.97,-14.06,;44.3,-13.29,;44.3,-11.75,;42.96,-12.52,;45.64,-14.05,;46.97,-13.28,;46.97,-11.74,;48.31,-14.05,;48.31,-15.59,;49.65,-16.35,;50.98,-15.58,;52.31,-16.35,;52.31,-17.89,;53.64,-18.67,;53.64,-20.21,;54.97,-20.98,;56.31,-20.21,;54.97,-22.52,;56.3,-23.28,;56.31,-24.82,;54.97,-25.6,;53.63,-24.82,;52.31,-25.58,;50.99,-24.82,;50.99,-23.28,;52.32,-22.52,;53.64,-23.29,;57.63,-25.58,;57.64,-27.13,;58.97,-27.89,;60.3,-27.12,;61.64,-27.89,;61.65,-29.43,;62.98,-30.19,;60.3,-25.57,;58.96,-24.81,;50.98,-18.66,;49.65,-17.89,)| Show InChI InChI=1S/C30H45N5O3/c1-30(2,3)38-29(37)33-20-23-10-8-22(9-11-23)19-32-28(36)25-18-27(34-26-7-5-4-6-24(25)26)35-16-13-21(12-15-31)14-17-35/h4-7,18,21-23H,8-17,19-20,31H2,1-3H3,(H,32,36)(H,33,37)/t22-,23- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 89 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394004
(CHEMBL2158485)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(22.49,-24.74,;22.5,-26.29,;23.9,-26.84,;23.92,-28.37,;22.53,-28.74,;21.2,-28.27,;21.16,-26.79,;20.03,-29.58,;18.7,-30.36,;17.36,-29.59,;17.36,-28.05,;16.03,-30.37,;14.7,-29.6,;13.37,-30.37,;13.37,-31.92,;14.7,-32.69,;16.04,-31.92,;17.37,-32.68,;18.14,-34.01,;18.91,-32.68,;12.03,-32.69,;10.7,-31.91,;9.37,-32.68,;9.36,-34.22,;10.69,-34.99,;12.04,-34.23,;21.52,-29.12,;22.93,-29.66,;21.48,-27.53,)| Show InChI InChI=1S/C22H30N4O3/c27-20(24-18-15-7-13-8-16(18)11-22(28,9-13)10-15)17-12-23-21(25-19(17)14-1-2-14)26-3-5-29-6-4-26/h12-16,18,28H,1-11H2,(H,24,27)/t13?,15?,16?,18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 95 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350750
(CHEMBL1818300)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)| Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 99 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394004
(CHEMBL2158485)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.27.3,27:26:6:4.3.2,THB:8:7:6:4.3.2,27:3:7.26.28:6,2:3:7:28.1.6,2:1:7:4.27.3,(22.49,-24.74,;22.5,-26.29,;23.9,-26.84,;23.92,-28.37,;22.53,-28.74,;21.2,-28.27,;21.16,-26.79,;20.03,-29.58,;18.7,-30.36,;17.36,-29.59,;17.36,-28.05,;16.03,-30.37,;14.7,-29.6,;13.37,-30.37,;13.37,-31.92,;14.7,-32.69,;16.04,-31.92,;17.37,-32.68,;18.14,-34.01,;18.91,-32.68,;12.03,-32.69,;10.7,-31.91,;9.37,-32.68,;9.36,-34.22,;10.69,-34.99,;12.04,-34.23,;21.52,-29.12,;22.93,-29.66,;21.48,-27.53,)| Show InChI InChI=1S/C22H30N4O3/c27-20(24-18-15-7-13-8-16(18)11-22(28,9-13)10-15)17-12-23-21(25-19(17)14-1-2-14)26-3-5-29-6-4-26/h12-16,18,28H,1-11H2,(H,24,27)/t13?,15?,16?,18-,22- | 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 | 102 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394027
(CHEMBL2158480)Show SMILES Cc1ccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CC1 |r,wU:8.7,wD:15.16,TLB:16:15:8:10.12.11,12:13:18:10.11.17,12:11:8.13.14:18,THB:7:8:18:10.11.17,17:11:8:14.15.18,17:15:8:10.12.11,(14.59,-3.52,;15.93,-2.75,;15.93,-1.21,;17.26,-.43,;18.59,-1.2,;19.92,-.42,;19.92,1.12,;21.26,-1.19,;22.59,-.41,;23.76,.89,;25.09,.43,;26.48,.8,;25.49,-.5,;24.08,.04,;24.04,1.63,;25.06,2.88,;25.05,4.43,;26.47,2.33,;23.72,2.38,;18.6,-2.75,;17.26,-3.52,;19.93,-3.51,;20.7,-4.85,;21.47,-3.51,)| Show InChI InChI=1S/C20H26N2O2/c1-11-2-5-16(18(21-11)13-3-4-13)19(23)22-17-14-6-12-7-15(17)10-20(24,8-12)9-14/h2,5,12-15,17,24H,3-4,6-10H2,1H3,(H,22,23)/t12?,14?,15?,17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 107 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350747
(CHEMBL1818296)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)| Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350753
(CHEMBL1818303)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OCC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(58.23,-15.48,;58.23,-13.94,;59.57,-13.17,;56.9,-13.17,;56.9,-11.63,;55.57,-10.86,;54.23,-11.62,;52.9,-10.86,;52.91,-9.33,;54.23,-8.54,;55.57,-9.31,;51.57,-8.56,;51.56,-7.01,;50.23,-6.25,;50.22,-4.71,;51.55,-3.94,;48.88,-3.95,;48.87,-2.41,;47.54,-1.65,;47.53,-.1,;46.2,.66,;44.86,-.11,;43.53,.66,;43.53,2.2,;42.19,2.97,;42.19,4.51,;40.86,2.2,;39.52,2.96,;38.19,2.19,;36.86,2.96,;38.19,.65,;36.85,1.43,;44.87,-1.65,;46.2,-2.42,;48.9,-7.03,;47.57,-6.26,;46.24,-7.03,;46.24,-8.58,;47.57,-9.35,;48.9,-8.57,;50.24,-9.33,)| Show InChI InChI=1S/C33H51N5O3/c1-33(2,3)23-41-32(40)35-22-26-12-10-25(11-13-26)21-34-31(39)28-20-30(36-29-9-7-6-8-27(28)29)38-18-15-24(16-19-38)14-17-37(4)5/h6-9,20,24-26H,10-19,21-23H2,1-5H3,(H,34,39)(H,35,40)/t25-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394008
(CHEMBL2158534)Show SMILES CC1(CC1)c1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.14,wD:20.23,TLB:21:20:13:15.17.16,17:18:23:15.16.22,17:16:13.18.19:23,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(1.24,-7.09,;2.34,-6,;3.11,-7.33,;3.88,-5.99,;1,-5.23,;-.33,-6,;-1.67,-5.23,;-1.67,-3.69,;-.34,-2.92,;1,-3.68,;2.33,-2.9,;2.32,-1.36,;3.66,-3.67,;4.99,-2.9,;6.16,-1.59,;7.5,-2.05,;8.89,-1.68,;7.9,-2.98,;6.48,-2.44,;6.45,-.85,;7.46,.4,;7.45,1.94,;8.87,-.15,;6.13,-.1,;-3,-6,;-4.33,-5.23,;-5.66,-5.99,;-5.67,-7.53,;-4.34,-8.31,;-3,-7.54,)| Show InChI InChI=1S/C23H32N4O3/c1-22(2-3-22)19-17(13-24-21(26-19)27-4-6-30-7-5-27)20(28)25-18-15-8-14-9-16(18)12-23(29,10-14)11-15/h13-16,18,29H,2-12H2,1H3,(H,25,28)/t14?,15?,16?,18-,23- | 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 | 137 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394027
(CHEMBL2158480)Show SMILES Cc1ccc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CC1 |r,wU:8.7,wD:15.16,TLB:16:15:8:10.12.11,12:13:18:10.11.17,12:11:8.13.14:18,THB:7:8:18:10.11.17,17:11:8:14.15.18,17:15:8:10.12.11,(14.59,-3.52,;15.93,-2.75,;15.93,-1.21,;17.26,-.43,;18.59,-1.2,;19.92,-.42,;19.92,1.12,;21.26,-1.19,;22.59,-.41,;23.76,.89,;25.09,.43,;26.48,.8,;25.49,-.5,;24.08,.04,;24.04,1.63,;25.06,2.88,;25.05,4.43,;26.47,2.33,;23.72,2.38,;18.6,-2.75,;17.26,-3.52,;19.93,-3.51,;20.7,-4.85,;21.47,-3.51,)| Show InChI InChI=1S/C20H26N2O2/c1-11-2-5-16(18(21-11)13-3-4-13)19(23)22-17-14-6-12-7-15(17)10-20(24,8-12)9-14/h2,5,12-15,17,24H,3-4,6-10H2,1H3,(H,22,23)/t12?,14?,15?,17-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 139 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase
(Rattus norvegicus (Rat)) | BDBM50350750
(CHEMBL1818300)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)| Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25- | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase
(Rattus norvegicus (Rat)) | BDBM50189617
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r| Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 170 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Acetyl-CoA carboxylase
(Rattus norvegicus (Rat)) | BDBM50350747
(CHEMBL1818296)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)| Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25- | PDB
MMDB
UniProtKB/TrEMBL
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of ACC2 in obese Zucker rat assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malac... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394018
(CHEMBL2158471)Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCOCC1 |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.49,-4.45,;22.16,-5.23,;20.83,-4.46,;20.83,-2.92,;19.49,-2.15,;18.15,-2.92,;16.82,-2.15,;16.82,-.61,;18.15,.16,;19.48,-.6,;20.82,.18,;20.81,1.72,;22.15,-.59,;23.48,.18,;24.65,1.49,;25.99,1.03,;27.38,1.4,;26.39,.1,;24.97,.64,;24.94,2.23,;25.95,3.48,;25.94,5.02,;27.36,2.93,;24.61,2.98,;15.49,-2.92,;14.16,-2.14,;12.83,-2.9,;12.82,-4.44,;14.15,-5.22,;15.49,-4.45,)| Show InChI InChI=1S/C22H32N4O3S/c1-2-7-30-20-17(13-23-21(25-20)26-3-5-29-6-4-26)19(27)24-18-15-8-14-9-16(18)12-22(28,10-14)11-15/h13-16,18,28H,2-12H2,1H3,(H,24,27)/t14?,15?,16?,18-,22- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 191 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350739
(CHEMBL1818194)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccncc2)CC1 |r,wU:9.8,wD:12.12,(19.57,-29.47,;20.91,-28.69,;20.9,-27.15,;19.57,-27.92,;22.24,-29.46,;23.58,-28.68,;23.57,-27.14,;24.91,-29.45,;24.92,-30.99,;26.26,-31.76,;27.59,-30.98,;28.92,-31.76,;28.92,-33.3,;30.25,-34.07,;30.25,-35.62,;31.58,-36.39,;32.92,-35.62,;31.58,-37.93,;32.91,-38.69,;32.91,-40.23,;31.57,-41,;30.24,-40.23,;28.92,-40.99,;27.59,-40.23,;27.59,-38.69,;28.93,-37.93,;30.25,-38.7,;34.24,-40.99,;34.24,-42.54,;35.58,-43.3,;36.91,-42.53,;36.91,-40.98,;35.57,-40.22,;27.59,-34.06,;26.26,-33.3,)| Show InChI InChI=1S/C28H34N4O3/c1-28(2,3)35-27(34)31-18-20-10-8-19(9-11-20)17-30-26(33)23-16-25(21-12-14-29-15-13-21)32-24-7-5-4-6-22(23)24/h4-7,12-16,19-20H,8-11,17-18H2,1-3H3,(H,30,33)(H,31,34)/t19-,20- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350732
(CHEMBL1818187)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccccc2)CC1 |r,wU:9.8,wD:12.12,(43.07,4.49,;44.41,5.27,;44.4,6.81,;43.06,6.04,;45.74,4.5,;47.07,5.28,;47.07,6.82,;48.41,4.51,;48.41,2.97,;49.75,2.2,;51.08,2.98,;52.41,2.2,;52.41,.66,;53.74,-.11,;53.74,-1.65,;55.08,-2.42,;56.41,-1.65,;55.07,-3.96,;56.4,-4.73,;56.41,-6.26,;55.07,-7.04,;53.73,-6.27,;52.41,-7.03,;51.09,-6.26,;51.09,-4.72,;52.42,-3.96,;53.74,-4.73,;57.74,-7.03,;57.74,-8.57,;59.07,-9.34,;60.41,-8.57,;60.4,-7.02,;59.06,-6.26,;51.08,-.1,;49.75,.66,)| Show InChI InChI=1S/C29H35N3O3/c1-29(2,3)35-28(34)31-19-21-15-13-20(14-16-21)18-30-27(33)24-17-26(22-9-5-4-6-10-22)32-25-12-8-7-11-23(24)25/h4-12,17,20-21H,13-16,18-19H2,1-3H3,(H,30,33)(H,31,34)/t20-,21- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 210 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350746
(CHEMBL1818295)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCO)CC2)CC1 |r,wU:9.8,wD:12.12,(5.98,-14.79,;7.31,-14.02,;7.31,-12.48,;5.97,-13.25,;8.65,-14.79,;9.98,-14.01,;9.98,-12.47,;11.32,-14.78,;11.32,-16.32,;12.66,-17.09,;13.99,-16.31,;15.32,-17.09,;15.32,-18.63,;16.65,-19.4,;16.65,-20.94,;17.98,-21.71,;19.32,-20.94,;17.98,-23.25,;19.31,-24.01,;19.32,-25.55,;17.98,-26.33,;16.64,-25.55,;15.32,-26.31,;14,-25.55,;14,-24.01,;15.33,-23.25,;16.65,-24.02,;20.64,-26.32,;20.65,-27.86,;21.98,-28.63,;23.31,-27.85,;24.65,-28.62,;24.66,-30.16,;25.99,-30.92,;23.31,-26.3,;21.97,-25.54,;13.99,-19.39,;12.66,-18.63,)| Show InChI InChI=1S/C30H44N4O4/c1-30(2,3)38-29(37)32-20-23-10-8-22(9-11-23)19-31-28(36)25-18-27(33-26-7-5-4-6-24(25)26)34-15-12-21(13-16-34)14-17-35/h4-7,18,21-23,35H,8-17,19-20H2,1-3H3,(H,31,36)(H,32,37)/t22-,23- | 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 | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Rattus norvegicus (Rat)) | BDBM50189617
((3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbo...)Show SMILES O=C([C@@H]1CCCN(C1)C1CCN(CC1)C(=O)c1c2ccccc2cc2ccccc12)N1CCOCC1 |r| Show InChI InChI=1S/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 | PDB
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AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of obese Zucker rat ACC1 assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachit... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394011
(CHEMBL2158464)Show SMILES CCCSc1nc(C)ccc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:14.14,wD:21.23,TLB:18:19:24:16.17.23,18:17:14.19.20:24,22:21:14:16.18.17,THB:13:14:24:16.17.23,23:17:14:20.21.24,23:21:14:16.18.17,(1.43,-17.15,;.1,-17.92,;-1.24,-17.15,;-1.24,-15.61,;-2.58,-14.84,;-3.91,-15.62,;-5.25,-14.84,;-6.58,-15.61,;-5.24,-13.3,;-3.92,-12.53,;-2.58,-13.29,;-1.25,-12.52,;-1.26,-10.98,;.09,-13.28,;1.41,-12.51,;2.58,-11.2,;3.92,-11.67,;5.31,-11.29,;4.32,-12.59,;2.91,-12.05,;2.87,-10.46,;3.89,-9.21,;3.87,-7.67,;5.29,-9.77,;2.55,-9.72,)| Show InChI InChI=1S/C20H28N2O2S/c1-3-6-25-19-16(5-4-12(2)21-19)18(23)22-17-14-7-13-8-15(17)11-20(24,9-13)10-14/h4-5,13-15,17,24H,3,6-11H2,1-2H3,(H,22,23)/t13?,14?,15?,17-,20- | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350744
(CHEMBL1818293)Show SMILES CN(C)CCn1cc(cn1)-c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:20.21,wD:17.17,(63.93,-12.54,;62.4,-12.38,;61.49,-13.63,;61.77,-10.98,;60.24,-10.82,;59.61,-9.41,;58.11,-9.09,;57.94,-7.57,;59.35,-6.94,;60.38,-8.08,;56.61,-6.81,;56.61,-5.27,;55.28,-4.51,;55.28,-2.97,;56.61,-2.2,;53.95,-2.2,;53.95,-.66,;52.61,.12,;52.61,1.66,;51.28,2.43,;49.96,1.66,;48.62,2.42,;48.61,3.96,;47.28,4.73,;47.27,6.27,;45.95,3.96,;44.61,4.72,;43.28,3.95,;44.6,6.26,;43.27,5.49,;49.96,.12,;51.28,-.65,;53.95,-5.28,;52.62,-4.51,;51.29,-5.27,;51.29,-6.81,;52.61,-7.57,;53.94,-6.81,;55.27,-7.58,)| Show InChI InChI=1S/C30H42N6O3/c1-30(2,3)39-29(38)32-18-22-12-10-21(11-13-22)17-31-28(37)25-16-27(34-26-9-7-6-8-24(25)26)23-19-33-36(20-23)15-14-35(4)5/h6-9,16,19-22H,10-15,17-18H2,1-5H3,(H,31,37)(H,32,38)/t21-,22- | PDB
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AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Homo sapiens (Human)) | BDBM50350728
(CHEMBL1818291)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2cccc(CN)c2)CC1 |r,wU:9.8,wD:12.12,(-10.3,5.18,;-8.97,5.96,;-8.98,7.5,;-10.31,6.73,;-7.64,5.19,;-6.3,5.97,;-6.31,7.51,;-4.97,5.2,;-4.96,3.66,;-3.63,2.89,;-2.3,3.67,;-.97,2.89,;-.97,1.35,;.37,.58,;.36,-.96,;1.7,-1.73,;3.03,-.96,;1.69,-3.27,;3.02,-4.03,;3.03,-5.57,;1.69,-6.35,;.36,-5.58,;-.97,-6.33,;-2.29,-5.57,;-2.29,-4.03,;-.96,-3.27,;.36,-4.04,;4.36,-6.34,;4.36,-7.88,;5.69,-8.65,;7.03,-7.87,;7.02,-6.33,;8.35,-5.55,;9.69,-6.31,;5.68,-5.56,;-2.3,.59,;-3.63,1.35,)| Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-21-13-11-20(12-14-21)18-32-28(35)25-16-27(23-8-6-7-22(15-23)17-31)34-26-10-5-4-9-24(25)26/h4-10,15-16,20-21H,11-14,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t20-,21- | PDB
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AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC1 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Rattus norvegicus (Rat)) | BDBM50350750
(CHEMBL1818300)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)N2CCC(CCN3CC(O)C3)CC2)CC1 |r,wU:9.8,wD:12.12,(30.79,-33.91,;32.12,-33.14,;32.12,-31.6,;30.78,-32.37,;33.46,-33.9,;34.79,-33.13,;34.79,-31.59,;36.13,-33.9,;36.13,-35.44,;37.47,-36.2,;38.8,-35.43,;40.12,-36.2,;40.12,-37.74,;41.46,-38.51,;41.46,-40.05,;42.79,-40.83,;44.12,-40.06,;42.79,-42.37,;44.12,-43.13,;44.12,-44.66,;42.78,-45.44,;41.45,-44.67,;40.12,-45.43,;38.8,-44.66,;38.8,-43.12,;40.13,-42.36,;41.46,-43.13,;45.45,-45.43,;45.45,-46.97,;46.78,-47.74,;48.12,-46.97,;49.45,-47.73,;50.78,-46.96,;52.12,-47.72,;52.52,-49.2,;54.01,-48.8,;55.35,-49.57,;53.61,-47.31,;48.11,-45.42,;46.77,-44.66,;38.8,-38.51,;37.47,-37.74,)| Show InChI InChI=1S/C33H49N5O4/c1-33(2,3)42-32(41)35-20-25-10-8-24(9-11-25)19-34-31(40)28-18-30(36-29-7-5-4-6-27(28)29)38-16-13-23(14-17-38)12-15-37-21-26(39)22-37/h4-7,18,23-26,39H,8-17,19-22H2,1-3H3,(H,34,40)(H,35,41)/t24-,25- | PDB
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AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of obese Zucker rat ACC1 assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachit... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394005
(CHEMBL2158486)Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1cnc(nc1C1CCC1)N1CCOCC1)C(C3)C2 |r,wU:7.8,wD:1.0,TLB:0:1:7:4.28.3,28:27:6:4.3.2,THB:8:7:6:4.3.2,28:3:7.27.29:6,2:3:7:29.1.6,2:1:7:4.28.3,(39.78,-24.32,;39.79,-25.87,;41.19,-26.42,;41.21,-27.95,;39.82,-28.32,;38.49,-27.85,;38.45,-26.37,;37.32,-29.16,;35.99,-29.94,;34.65,-29.17,;34.65,-27.63,;33.32,-29.95,;31.99,-29.18,;30.66,-29.95,;30.66,-31.5,;31.99,-32.27,;33.33,-31.5,;34.66,-32.26,;34.65,-33.8,;36.19,-33.81,;36.2,-32.27,;29.32,-32.27,;27.99,-31.49,;26.66,-32.26,;26.65,-33.8,;27.98,-34.57,;29.33,-33.81,;38.81,-28.7,;40.22,-29.24,;38.77,-27.11,)| Show InChI InChI=1S/C23H32N4O3/c28-21(25-19-16-8-14-9-17(19)12-23(29,10-14)11-16)18-13-24-22(27-4-6-30-7-5-27)26-20(18)15-2-1-3-15/h13-17,19,29H,1-12H2,(H,25,28)/t14?,16?,17?,19-,23- | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 2
(Homo sapiens (Human)) | BDBM50350742
(CHEMBL1615283)Show SMILES CC(C)(C)OC(=O)NC[C@H]1CC[C@H](CNC(=O)c2cc(nc3ccccc23)-c2ccc(CN)cc2)CC1 |r,wU:9.8,wD:12.12,(10.59,-6.18,;9.25,-5.41,;10.02,-4.07,;8.48,-6.74,;7.92,-4.64,;6.58,-5.41,;6.58,-6.95,;5.25,-4.64,;3.92,-5.41,;2.58,-4.64,;1.25,-5.41,;-.08,-4.64,;-.08,-3.1,;-1.42,-2.33,;-1.42,-.79,;-2.75,-.02,;-4.09,-.79,;-2.75,1.52,;-4.09,2.29,;-4.09,3.83,;-2.75,4.6,;-1.42,3.83,;-.08,4.6,;1.25,3.83,;1.25,2.29,;-.08,1.52,;-1.42,2.29,;-5.42,4.6,;-6.75,3.83,;-8.09,4.6,;-8.09,6.14,;-9.42,6.91,;-10.75,6.14,;-6.75,6.91,;-5.42,6.14,;1.25,-2.33,;2.58,-3.1,)| Show InChI InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22- | PDB
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant his-tagged ACC2 expressed in baculovirus/Sf9 cell assessed as inorganic phosphate formation preincubated for 15 mins ... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
11-beta-hydroxysteroid dehydrogenase 1
(Mus musculus (mouse)) | BDBM50394016
(CHEMBL2158469)Show SMILES CCCSc1nc(ncc1C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N(C)C |r,wU:13.13,wD:20.22,TLB:17:18:23:15.16.22,17:16:13.18.19:23,21:20:13:15.17.16,THB:12:13:23:15.16.22,22:16:13:19.20.23,22:20:13:15.17.16,(23.18,-44.42,;21.85,-45.2,;20.52,-44.43,;20.51,-42.89,;19.18,-42.12,;17.84,-42.89,;16.51,-42.12,;16.51,-40.58,;17.84,-39.81,;19.17,-40.57,;20.5,-39.79,;20.5,-38.25,;21.84,-40.56,;23.17,-39.79,;24.34,-38.48,;25.68,-38.94,;27.07,-38.57,;26.08,-39.87,;24.66,-39.33,;24.62,-37.74,;25.64,-36.49,;25.63,-34.95,;27.05,-37.04,;24.3,-36.99,;15.17,-42.89,;13.84,-42.12,;15.17,-44.43,)| Show InChI InChI=1S/C20H30N4O2S/c1-4-5-27-18-15(11-21-19(23-18)24(2)3)17(25)22-16-13-6-12-7-14(16)10-20(26,8-12)9-13/h11-14,16,26H,4-10H2,1-3H3,(H,22,25)/t12?,13?,14?,16-,20- | PDB
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Reactome pathway
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of mouse 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
11-beta-hydroxysteroid dehydrogenase 1
(Homo sapiens (Human)) | BDBM50394025
(CHEMBL2158478)Show SMILES Cc1ncc(C(=O)N[C@H]2C3CC4CC2C[C@](O)(C4)C3)c(n1)C1CC1 |r,wU:8.7,wD:15.16,TLB:16:15:8:10.12.11,12:13:18:10.11.17,12:11:8.13.14:18,THB:7:8:18:10.11.17,17:11:8:14.15.18,17:15:8:10.12.11,(23.66,-38.18,;24.99,-37.41,;24.99,-35.87,;26.32,-35.1,;27.66,-35.86,;28.99,-35.09,;28.98,-33.55,;30.32,-35.85,;31.65,-35.08,;32.82,-33.77,;34.16,-34.24,;35.55,-33.86,;34.56,-35.16,;33.14,-34.62,;33.11,-33.03,;34.12,-31.78,;34.11,-30.24,;35.53,-32.33,;32.79,-32.29,;27.66,-37.41,;26.32,-38.19,;29,-38.18,;29.77,-39.51,;30.54,-38.18,)| Show InChI InChI=1S/C19H25N3O2/c1-10-20-9-15(17(21-10)12-2-3-12)18(23)22-16-13-4-11-5-14(16)8-19(24,6-11)7-13/h9,11-14,16,24H,2-8H2,1H3,(H,22,23)/t11?,13?,14?,16-,19- | PDB
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| n/a | n/a | 395 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human 11betaHSD1 by HTRF assay |
Bioorg Med Chem Lett 22: 6756-61 (2012)
Article DOI: 10.1016/j.bmcl.2012.08.070
BindingDB Entry DOI: 10.7270/Q23R0V0G |
More data for this
Ligand-Target Pair | |
Acetyl-CoA carboxylase 1
(Rattus norvegicus (Rat)) | BDBM50350747
(CHEMBL1818296)Show SMILES CN(C)CCC1CCN(CC1)c1cc(C(=O)NC[C@H]2CC[C@H](CNC(=O)OC(C)(C)C)CC2)c2ccccc2n1 |r,wU:21.22,wD:18.18,(43.4,-32.84,;43.39,-31.3,;44.72,-30.52,;42.06,-30.53,;42.05,-28.99,;40.71,-28.23,;39.38,-29,;38.05,-28.23,;38.04,-26.69,;39.37,-25.92,;40.71,-26.68,;36.72,-25.92,;36.71,-24.39,;35.38,-23.63,;35.38,-22.09,;36.72,-21.32,;34.05,-21.31,;34.05,-19.77,;32.72,-19,;32.72,-17.46,;31.39,-16.68,;30.06,-17.46,;28.73,-16.7,;28.72,-15.15,;27.38,-14.39,;27.38,-12.85,;26.05,-15.16,;24.72,-14.4,;23.38,-15.17,;24.71,-12.86,;23.38,-13.62,;30.06,-19,;31.39,-19.77,;34.05,-24.39,;32.73,-23.62,;31.4,-24.38,;31.4,-25.92,;32.72,-26.69,;34.04,-25.93,;35.38,-26.7,)| Show InChI InChI=1S/C32H49N5O3/c1-32(2,3)40-31(39)34-22-25-12-10-24(11-13-25)21-33-30(38)27-20-29(35-28-9-7-6-8-26(27)28)37-18-15-23(16-19-37)14-17-36(4)5/h6-9,20,23-25H,10-19,21-22H2,1-5H3,(H,33,38)(H,34,39)/t24-,25- | PDB
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AstraZeneca Research and Development
Curated by ChEMBL
| Assay Description
Inhibition of obese Zucker rat ACC1 assessed as reduction in hepatic malonyl-coA level preincubated for 15 mins measured after 1.5 hrs using Malachit... |
Bioorg Med Chem 19: 3039-53 (2011)
Article DOI: 10.1016/j.bmc.2011.04.014
BindingDB Entry DOI: 10.7270/Q2G44QN2 |
More data for this
Ligand-Target Pair | |
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