Found 190 hits with Last Name = 'codony' and Initial = 's' 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 |
|---|
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50351247
(CHEMBL1818385)Show SMILES Fc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)c(F)c1F |TLB:8:9:12:16.14.15,THB:14:13:10:16.15.17,14:15:12.13.18:10,17:15:12:18.9.10,17:9:12:16.14.15| Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-16(23)22-17-6-9-3-10(7-17)5-11(4-9)8-17/h1-2,9-11H,3-8H2,(H2,21,22,23) | PDB
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MCE
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| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50604191
(CHEMBL5207628)Show SMILES [H][C@]12Cc3nc4cc(Cl)ccc4c(NCCCCC(=O)N4CCC(CC4)NC(=O)Nc4ccc(OC(F)(F)F)cc4)c3[C@]([H])(CC(C)=C1)C2 |r,c:50| | PDB
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UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02150
BindingDB Entry DOI: 10.7270/Q2F76HMM |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50604188
(CHEMBL5204900)Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)C(=O)CCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1 | PDB
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PC cid
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UniChem
| Article
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| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02150
BindingDB Entry DOI: 10.7270/Q2F76HMM |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591345
(CHEMBL5196519)Show SMILES ClC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)CCC1(CCC#C)N=N1 |c:40,TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591344
(CHEMBL5208857)Show SMILES [2H]C12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
UniProtKB/SwissProt
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591341
(CHEMBL5177372)Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591337
(CHEMBL5192445)Show SMILES FC(F)(F)C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591336
(CHEMBL5179027)Show SMILES ClC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591331
(CHEMBL5197282)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591344
(CHEMBL5208857)Show SMILES [2H]C12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591341
(CHEMBL5177372)Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591340
(CHEMBL5203787)Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591337
(CHEMBL5192445)Show SMILES FC(F)(F)C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591336
(CHEMBL5179027)Show SMILES ClC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591334
(CHEMBL5191146)Show SMILES ClC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591331
(CHEMBL5197282)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591330
(CHEMBL5197431)Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(C)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591327
(CHEMBL5177544)Show SMILES OC(=O)c1ccc(cc1)N1CCC(CC(=O)NC23CC4CC(F)(CC(C2)c2ccccc42)C3)CC1 |TLB:31:19:24.25.23:32,26:24:18.19.20:32,27:26:25:21.23.32,22:21:25:31.26.18.19,THB:20:19:25:21.23.32,20:21:25:31.26.18.19| | PDB
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50351248
(CHEMBL1818384)Show SMILES Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |TLB:18:17:15:11.12.13,THB:8:9:15:11.12.13,18:12:9.17.16:15,13:12:9:16.14.15,13:14:9:11.18.12,(-9.43,3.25,;-8.09,2.48,;-6.76,3.25,;-5.43,2.49,;-5.42,.94,;-4.09,.17,;-2.75,.94,;-2.76,2.48,;-1.42,.17,;-.09,.95,;1.13,2.21,;2.44,1.7,;3.84,2.02,;3.88,3.55,;2.49,4.15,;1.14,3.69,;1.43,2.93,;1.41,1.35,;2.82,.76,;-6.76,.17,;-6.76,-1.37,;-8.09,.94,;-9.43,.17,)| Show InChI InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23) | PDB
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| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50525808
(CHEMBL4454212)Show SMILES CC12CC3CC1(C)CC3(CNC(=O)Nc1ccc(F)c(F)c1F)C2 |TLB:7:5:23.8:2,THB:7:8:4.5:2,6:5:23.8:2| Show InChI InChI=1S/C18H21F3N2O/c1-16-5-10-6-17(16,2)8-18(10,7-16)9-22-15(24)23-12-4-3-11(19)13(20)14(12)21/h3-4,10H,5-9H2,1-2H3,(H2,22,23,24) | PDB
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50581727
(CHEMBL5084744)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(49.77,-46.61,;49.78,-45.07,;51.11,-44.3,;48.45,-44.3,;47.11,-45.06,;45.78,-44.28,;45.79,-42.75,;44.46,-41.97,;43.13,-42.73,;43.12,-44.28,;41.79,-45.04,;40.46,-44.26,;40.45,-42.72,;41.79,-41.96,;39.12,-45.03,;37.8,-44.27,;37.8,-42.74,;36.49,-45.03,;35.17,-44.27,;34.17,-45.53,;32.78,-44.97,;32.77,-43.4,;33.8,-42.18,;33.4,-40.69,;32.46,-42.65,;32.47,-44.12,;33.79,-44.61,;30.19,-44.31,;28.71,-44.72,;28.32,-46.22,;29.44,-47.3,;30.92,-46.88,;31.28,-45.39,;35.18,-42.76,;47.12,-41.98,;48.45,-42.75,)| | PDB
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| PC cid
PC sid
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| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM409005
(US10377744, Compound No. 26 | US11123311, Compound...)Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 | PDB
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TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50581727
(CHEMBL5084744)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(49.77,-46.61,;49.78,-45.07,;51.11,-44.3,;48.45,-44.3,;47.11,-45.06,;45.78,-44.28,;45.79,-42.75,;44.46,-41.97,;43.13,-42.73,;43.12,-44.28,;41.79,-45.04,;40.46,-44.26,;40.45,-42.72,;41.79,-41.96,;39.12,-45.03,;37.8,-44.27,;37.8,-42.74,;36.49,-45.03,;35.17,-44.27,;34.17,-45.53,;32.78,-44.97,;32.77,-43.4,;33.8,-42.18,;33.4,-40.69,;32.46,-42.65,;32.47,-44.12,;33.79,-44.61,;30.19,-44.31,;28.71,-44.72,;28.32,-46.22,;29.44,-47.3,;30.92,-46.88,;31.28,-45.39,;35.18,-42.76,;47.12,-41.98,;48.45,-42.75,)| | PDB
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TBA
| Assay Description
Inhibition of mouse recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Rattus norvegicus) | BDBM50581725
(CHEMBL5081862)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C(O)=O |r,wU:23.30,wD:20.23,TLB:14:3:7.6.8:15,10:9:4:2.1.15,13:14:4:2.1.15,THB:8:7:4:2.1.15,8:1:4:14.7.6.9,9:7:3.4.2:15,0:1:4:14.7.6.9,(54.65,-28.03,;55.05,-29.51,;54.03,-30.74,;54.03,-32.3,;55.42,-32.86,;56.42,-31.6,;55.04,-31.94,;53.73,-31.46,;53.72,-29.99,;51.45,-31.64,;49.96,-32.05,;49.58,-33.55,;50.69,-34.63,;52.17,-34.21,;52.54,-32.72,;56.43,-30.09,;57.74,-32.36,;59.06,-31.6,;59.06,-30.07,;60.38,-32.36,;61.71,-31.59,;63.04,-32.37,;64.37,-31.61,;64.38,-30.07,;63.05,-29.29,;61.71,-30.06,;65.72,-29.3,;67.05,-30.08,;67.03,-31.61,;68.36,-32.39,;69.7,-31.63,;69.7,-30.08,;68.37,-29.31,;71.03,-32.4,;71.03,-33.94,;72.37,-31.64,)| | PDB
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TBA
| Assay Description
Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Rattus norvegicus) | BDBM50581727
(CHEMBL5084744)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(49.77,-46.61,;49.78,-45.07,;51.11,-44.3,;48.45,-44.3,;47.11,-45.06,;45.78,-44.28,;45.79,-42.75,;44.46,-41.97,;43.13,-42.73,;43.12,-44.28,;41.79,-45.04,;40.46,-44.26,;40.45,-42.72,;41.79,-41.96,;39.12,-45.03,;37.8,-44.27,;37.8,-42.74,;36.49,-45.03,;35.17,-44.27,;34.17,-45.53,;32.78,-44.97,;32.77,-43.4,;33.8,-42.18,;33.4,-40.69,;32.46,-42.65,;32.47,-44.12,;33.79,-44.61,;30.19,-44.31,;28.71,-44.72,;28.32,-46.22,;29.44,-47.3,;30.92,-46.88,;31.28,-45.39,;35.18,-42.76,;47.12,-41.98,;48.45,-42.75,)| | PDB
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TBA
| Assay Description
Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Rattus norvegicus) | BDBM50581728
(CHEMBL5093683)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(74.96,-46.38,;74.97,-44.84,;76.3,-44.08,;73.64,-44.07,;72.3,-44.83,;70.97,-44.06,;70.98,-42.52,;69.65,-41.74,;68.32,-42.51,;68.31,-44.05,;66.98,-44.81,;65.65,-44.03,;65.64,-42.5,;66.98,-41.73,;64.31,-44.8,;62.99,-44.04,;62.99,-42.52,;61.68,-44.8,;60.36,-44.04,;59.36,-45.3,;57.97,-44.75,;57.96,-43.18,;58.99,-41.95,;58.59,-40.47,;57.65,-42.43,;57.66,-43.9,;58.98,-44.38,;55.38,-44.08,;53.9,-44.49,;53.51,-45.99,;54.63,-47.08,;56.11,-46.65,;56.47,-45.16,;60.37,-42.53,;72.31,-41.75,;73.64,-42.52,)| | PDB
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TBA
| Assay Description
Inhibition of rat recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM409005
(US10377744, Compound No. 26 | US11123311, Compound...)Show SMILES CC[C@H](C)C(=O)N1CCC(CC1)NC(=O)Nc1ccc(OC(F)(F)F)c(F)c1 |r| Show InChI InChI=1S/C18H23F4N3O3/c1-3-11(2)16(26)25-8-6-12(7-9-25)23-17(27)24-13-4-5-15(14(19)10-13)28-18(20,21)22/h4-5,10-12H,3,6-9H2,1-2H3,(H2,23,24,27)/t11-/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM158481
(US9029401, 1728 (t-TUCB))Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1 |r,wU:8.7,wD:11.14,(10,,;8.67,-.77,;8.67,-2.31,;7.34,,;6,-.77,;4.67,,;4.67,1.54,;3.33,2.31,;2,1.54,;2,,;.67,-.77,;-.67,,;-.67,1.54,;.67,2.31,;-2,-.77,;-3.33,,;-3.33,1.54,;-4.67,-.77,;-6,,;-6,1.54,;-7.34,2.31,;-8.67,1.54,;-10,2.31,;-10,3.85,;-10,5.39,;-8.67,4.62,;-11.34,4.62,;-8.67,,;-7.34,-.77,;6,2.31,;7.34,1.54,)| Show InChI InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17- | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50217448
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)| Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24? | PDB
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TBA
| Assay Description
Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measure... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00310
BindingDB Entry DOI: 10.7270/Q23F4TCD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50217448
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)| Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24? | PDB
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TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591345
(CHEMBL5196519)Show SMILES ClC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)CCC1(CCC#C)N=N1 |c:40,TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50217448
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)| Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24? | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50525805
(CHEMBL4448782)Show SMILES CC12CC3CC1(C)CC3(C2)NC(=O)Nc1ccc(F)c(F)c1F |TLB:4:3:9:5.7| Show InChI InChI=1S/C17H19F3N2O/c1-15-5-9-6-16(15,2)8-17(9,7-15)22-14(23)21-11-4-3-10(18)12(19)13(11)20/h3-4,9H,5-8H2,1-2H3,(H2,21,22,23) | PDB
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Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591340
(CHEMBL5203787)Show SMILES FC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50217448
(CHEMBL242459 | US9029401, 1471 (t-AUCB) | trans-4-...)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1 |wU:8.7,wD:11.14,TLB:17:18:21.20.25:23,THB:19:20:23:27.18.26,19:18:21.20.25:23,26:18:21:25.24.23,26:24:21:27.19.18,17:18:21:25.24.23,(19.63,-26.42,;18.81,-25.12,;19.53,-23.76,;17.27,-25.17,;16.54,-26.54,;15.01,-26.59,;14.19,-25.28,;12.65,-25.34,;11.93,-26.7,;12.75,-28.01,;12.03,-29.36,;10.48,-29.42,;9.67,-28.12,;10.39,-26.76,;9.77,-30.78,;8.23,-30.84,;7.41,-29.54,;7.51,-32.21,;5.97,-32.27,;4.96,-33.54,;3.55,-32.98,;2.06,-33.4,;3.25,-32.13,;3.24,-30.64,;4.59,-30.16,;3.55,-31.39,;5.99,-30.74,;4.58,-32.61,;14.91,-23.93,;16.44,-23.87,)| Show InChI InChI=1S/C24H32N2O4/c27-22(28)18-1-5-20(6-2-18)30-21-7-3-19(4-8-21)25-23(29)26-24-12-15-9-16(13-24)11-17(10-15)14-24/h1-2,5-6,15-17,19,21H,3-4,7-14H2,(H,27,28)(H2,25,26,29)/t15?,16?,17?,19-,21-,24? | PDB
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Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50581728
(CHEMBL5093683)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(74.96,-46.38,;74.97,-44.84,;76.3,-44.08,;73.64,-44.07,;72.3,-44.83,;70.97,-44.06,;70.98,-42.52,;69.65,-41.74,;68.32,-42.51,;68.31,-44.05,;66.98,-44.81,;65.65,-44.03,;65.64,-42.5,;66.98,-41.73,;64.31,-44.8,;62.99,-44.04,;62.99,-42.52,;61.68,-44.8,;60.36,-44.04,;59.36,-45.3,;57.97,-44.75,;57.96,-43.18,;58.99,-41.95,;58.59,-40.47,;57.65,-42.43,;57.66,-43.9,;58.98,-44.38,;55.38,-44.08,;53.9,-44.49,;53.51,-45.99,;54.63,-47.08,;56.11,-46.65,;56.47,-45.16,;60.37,-42.53,;72.31,-41.75,;73.64,-42.52,)| | PDB
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TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50525798
(CHEMBL4535555)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC2C3CC4C5CC6CC4C2C(C6)C5C3)cc1 |r,wU:8.7,wD:11.14,TLB:25:26:22:20.19.31,25:26:30:23.24.29,25:24:30:21.26.27,29:28:22:20.19.31,29:28:22.21.26:19.31.18,29:28:22.21.20:31,26:21:31:28.27.18,26:27:22.21.20:31,31:30:23:21.26.25,23:22:28.26.27:20.19.31,23:22:31:28.27.18,THB:27:28:23:21.26.25,27:26:23:30.28.29,20:21:30:23.24.29,20:21:30.28.27:23.25.24,20:21:23:30.28.29,18:27:22:20.19.31,18:19:22:28.26.27,18:27:30:23.24.29,17:18:22.21.20:31,(61.29,-13.3,;59.95,-12.53,;59.96,-10.99,;58.62,-13.3,;58.61,-14.84,;57.27,-15.61,;55.95,-14.83,;54.61,-15.59,;53.28,-14.82,;51.94,-15.58,;50.61,-14.81,;50.63,-13.28,;51.95,-12.5,;53.28,-13.27,;49.29,-12.51,;47.96,-13.28,;47.96,-14.82,;46.62,-12.51,;45.29,-13.28,;43.89,-12.7,;42.85,-13.93,;42.85,-15.52,;41.36,-15.94,;41.35,-17.48,;42.68,-18.25,;44.26,-17.62,;44.27,-16.08,;45.27,-14.81,;43.88,-15.15,;43.88,-16.83,;42.56,-14.66,;42.55,-13.18,;55.95,-13.29,;57.28,-12.53,)| Show InChI InChI=1S/C28H36N2O4/c31-27(32)15-1-5-18(6-2-15)34-19-7-3-17(4-8-19)29-28(33)30-26-16-12-21-20-9-14-10-23(21)25(26)24(11-14)22(20)13-16/h1-2,5-6,14,16-17,19-26H,3-4,7-13H2,(H,31,32)(H2,29,30,33)/t14?,16?,17-,19-,20?,21?,22?,23?,24?,25?,26? | PDB
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Universitat de Barcelona
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence ... |
Bioorg Med Chem 27: (2019)
Article DOI: 10.1016/j.bmc.2019.115078
BindingDB Entry DOI: 10.7270/Q2668HMV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50581728
(CHEMBL5093683)Show SMILES OC(=O)c1ccc(O[C@H]2CC[C@@H](CC2)NC(=O)NC23CC4CC(F)(CC(C2)c2ccccc42)C3)cc1 |r,wU:8.7,wD:11.14,TLB:32:20:25.26.24:33,28:27:19:21.22.33,31:32:19:21.22.33,THB:24:25:19:21.22.33,24:22:19:32.25.26.27,27:25:20.19.21:33,23:22:19:32.25.26.27,(74.96,-46.38,;74.97,-44.84,;76.3,-44.08,;73.64,-44.07,;72.3,-44.83,;70.97,-44.06,;70.98,-42.52,;69.65,-41.74,;68.32,-42.51,;68.31,-44.05,;66.98,-44.81,;65.65,-44.03,;65.64,-42.5,;66.98,-41.73,;64.31,-44.8,;62.99,-44.04,;62.99,-42.52,;61.68,-44.8,;60.36,-44.04,;59.36,-45.3,;57.97,-44.75,;57.96,-43.18,;58.99,-41.95,;58.59,-40.47,;57.65,-42.43,;57.66,-43.9,;58.98,-44.38,;55.38,-44.08,;53.9,-44.49,;53.51,-45.99,;54.63,-47.08,;56.11,-46.65,;56.47,-45.16,;60.37,-42.53,;72.31,-41.75,;73.64,-42.52,)| | PDB
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TBA
| Assay Description
Inhibition of mouse recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591338
(CHEMBL5203245)Show SMILES FC1(CC1)C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591333
(CHEMBL5197313)Show SMILES CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:28:16:21.22.20:29,23:21:16.17.15:29,24:23:22:18.20.29,19:18:22:28.23.16.15,THB:17:16:22:18.20.29,17:18:22:28.23.16.15| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591335
(CHEMBL5179500)Show SMILES CC(C)S(=O)(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Mus musculus (mouse)) | BDBM50379273
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02150
BindingDB Entry DOI: 10.7270/Q2F76HMM |
More data for this
Ligand-Target Pair | |
Acetylcholinesterase
(Homo sapiens (Human)) | BDBM50379273
(CHEMBL1994202 | US9238626, (-)-Huprine Y HCl)Show SMILES CC1=C[C@H]2C[C@@H](C1)c1c(C2)nc2cc(Cl)ccc2c1N |t:1| Show InChI InChI=1S/C17H17ClN2/c1-9-4-10-6-11(5-9)16-15(7-10)20-14-8-12(18)2-3-13(14)17(16)19/h2-4,8,10-11H,5-7H2,1H3,(H2,19,20)/t10-,11+/m0/s1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02150
BindingDB Entry DOI: 10.7270/Q2F76HMM |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591332
(CHEMBL5195267)Show SMILES CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:27:15:20.21.19:28,22:20:15.16.14:28,23:22:21:17.19.28,18:17:21:27.22.15.14,THB:16:15:21:17.19.28,16:17:21:27.22.15.14| | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Mus musculus (Mouse)) | BDBM50591338
(CHEMBL5203245)Show SMILES FC1(CC1)C(=O)N1CCC(CC1)NC(=O)NC12CC3CC(Cl)(CC(C1)c1ccccc31)C2 |TLB:30:18:23.24.22:31,25:23:18.19.17:31,26:25:24:20.22.31,21:20:24:30.25.18.17,THB:19:18:24:20.22.31,19:20:24:30.25.18.17| | PDB
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| PC cid
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50581725
(CHEMBL5081862)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)N[C@H]1CC[C@@H](CC1)Oc1ccc(cc1)C(O)=O |r,wU:23.30,wD:20.23,TLB:14:3:7.6.8:15,10:9:4:2.1.15,13:14:4:2.1.15,THB:8:7:4:2.1.15,8:1:4:14.7.6.9,9:7:3.4.2:15,0:1:4:14.7.6.9,(54.65,-28.03,;55.05,-29.51,;54.03,-30.74,;54.03,-32.3,;55.42,-32.86,;56.42,-31.6,;55.04,-31.94,;53.73,-31.46,;53.72,-29.99,;51.45,-31.64,;49.96,-32.05,;49.58,-33.55,;50.69,-34.63,;52.17,-34.21,;52.54,-32.72,;56.43,-30.09,;57.74,-32.36,;59.06,-31.6,;59.06,-30.07,;60.38,-32.36,;61.71,-31.59,;63.04,-32.37,;64.37,-31.61,;64.38,-30.07,;63.05,-29.29,;61.71,-30.06,;65.72,-29.3,;67.05,-30.08,;67.03,-31.61,;68.36,-32.39,;69.7,-31.63,;69.7,-30.08,;68.37,-29.31,;71.03,-32.4,;71.03,-33.94,;72.37,-31.64,)| | PDB
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| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50604189
(CHEMBL5200047)Show SMILES FC(F)(F)Oc1ccc(NC(=O)NC2CCN(CC2)C(=O)CCCNc2c3CCCCc3nc3cc(Cl)ccc23)cc1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c02150
BindingDB Entry DOI: 10.7270/Q2F76HMM |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50581720
(CHEMBL5080024)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)Nc1ccc(F)c(F)c1F |TLB:14:3:7.6.8:15,10:9:4:2.1.15,13:14:4:2.1.15,THB:8:7:4:2.1.15,8:1:4:14.7.6.9,9:7:3.4.2:15,0:1:4:14.7.6.9| | PDB
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TBA
| Assay Description
Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01601
BindingDB Entry DOI: 10.7270/Q2H70KPP |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591329
(CHEMBL5179393)Show SMILES CC12CC3CC(CC(C1)c1ccccc31)(C2)NC(=O)NC1CCN(CC1)C(=O)C1CCOCC1 |TLB:14:3:7.6.8:15,9:7:3.2.4:15,10:9:6:1.8.15,0:1:6:14.9.3.4,THB:2:3:6:1.8.15,2:1:6:14.9.3.4| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
Bifunctional epoxide hydrolase 2
(Homo sapiens (Human)) | BDBM50591328
(CHEMBL5193653)Show SMILES CCC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(C)(CC(C1)c1ccccc31)C2 |TLB:28:16:21.22.20:29,23:21:16.17.15:29,24:23:22:18.20.29,19:18:22:28.23.16.15,THB:17:16:22:18.20.29,17:18:22:28.23.16.15| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00515
BindingDB Entry DOI: 10.7270/Q21R6VHV |
More data for this
Ligand-Target Pair | |
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