Found 116 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026735
(CHEMBL3331468)Show InChI InChI=1S/C20H26N2/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-12,19-21H,1-3,8-9,13-15H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026737
(CHEMBL3331485)Show InChI InChI=1S/C21H22N2/c1-2-8-21(9-3-1)23(16-18-13-22-14-18)15-17-10-11-19-6-4-5-7-20(19)12-17/h1-12,18,22H,13-16H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
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 |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
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 |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026738
(CHEMBL3331486)Show InChI InChI=1S/C17H19ClN2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22417
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026736
(CHEMBL3331479)Show InChI InChI=1S/C21H22N2/c1-16-6-10-20(11-7-16)23(21-13-22-14-21)15-17-8-9-18-4-2-3-5-19(18)12-17/h2-12,21-22H,13-15H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026738
(CHEMBL3331486)Show InChI InChI=1S/C17H19ClN2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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 |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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 |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 45 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | 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 | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026737
(CHEMBL3331485)Show InChI InChI=1S/C21H22N2/c1-2-8-21(9-3-1)23(16-18-13-22-14-18)15-17-10-11-19-6-4-5-7-20(19)12-17/h1-12,18,22H,13-16H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 88 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 114 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 118 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | 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 | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM30130
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026739
(CHEMBL3331498)Show InChI InChI=1S/C16H22Cl2N2/c17-15-6-5-12(7-16(15)18)10-20(11-13-8-19-9-13)14-3-1-2-4-14/h5-7,13-14,19H,1-4,8-11H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 150 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 179 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026740
(CHEMBL3331500)Show SMILES OC(=O)C(F)(F)F.Fc1ccc(CN(CC2CNC2)c2ccccc2)cc1 Show InChI InChI=1S/C17H19FN2.C2HF3O2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,15,19H,10-13H2;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 187 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
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 |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 265 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026735
(CHEMBL3331468)Show InChI InChI=1S/C20H26N2/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-12,19-21H,1-3,8-9,13-15H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 269 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | 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 | 270 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026741
(CHEMBL3331501)Show SMILES OC(=O)C(F)(F)F.Cc1cccc(CN(CC2CNC2)c2ccccc2)c1 Show InChI InChI=1S/C18H22N2.C2HF3O2/c1-15-6-5-7-16(10-15)13-20(14-17-11-19-12-17)18-8-3-2-4-9-18;3-2(4,5)1(6)7/h2-10,17,19H,11-14H2,1H3;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 327 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 333 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | 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 | 360 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 394 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026742
(CHEMBL3331505)Show InChI InChI=1S/C21H22N2/c1-2-6-17(7-3-1)15-23(21-13-22-14-21)16-18-10-11-19-8-4-5-9-20(19)12-18/h1-12,21-22H,13-16H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 406 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 415 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | 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 | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 441 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | 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 | 460 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 479 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026735
(CHEMBL3331468)Show InChI InChI=1S/C20H26N2/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16/h4-7,10-12,19-21H,1-3,8-9,13-15H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 498 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | 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 | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | 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 | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 515 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 518 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 531 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 533 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026738
(CHEMBL3331486)Show InChI InChI=1S/C17H19ClN2/c18-16-8-6-14(7-9-16)12-20(13-15-10-19-11-15)17-4-2-1-3-5-17/h1-9,15,19H,10-13H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | 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 | 570 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM50026736
(CHEMBL3331479)Show InChI InChI=1S/C21H22N2/c1-16-6-10-20(11-7-16)23(21-13-22-14-21)15-17-8-9-18-4-2-3-5-19(18)12-17/h2-12,21-22H,13-15H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 597 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 620 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 678 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026737
(CHEMBL3331485)Show InChI InChI=1S/C21H22N2/c1-2-8-21(9-3-1)23(16-18-13-22-14-18)15-17-10-11-19-6-4-5-7-20(19)12-17/h1-12,18,22H,13-16H2 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 684 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50026736
(CHEMBL3331479)Show InChI InChI=1S/C21H22N2/c1-16-6-10-20(11-7-16)23(21-13-22-14-21)15-17-8-9-18-4-2-3-5-19(18)12-17/h2-12,21-22H,13-15H2,1H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 696 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22417
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | 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 | 800 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | 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 | 810 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 977 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.02E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM22417
(3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-ami...)Show InChI InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.15E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | 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 | 1.33E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.46E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.58E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.88E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.88E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-clamp electrophysiology method |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM31768
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 |r| Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | 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 | 3.13E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | 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 | 3.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | 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 | 3.64E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM22165
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1 Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.84E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human SERT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50090677
(4-Amino-N-(2-phenyl-2H-pyrazol-3-yl)-benzenesulfon...)Show InChI InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM30130
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 4.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.71E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-clamp electrophysiology method |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 5.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO-K1 cells by automated whole-cell patch-clamp electrophysiology method |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent serotonin transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 5.72E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human NET expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | 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 | 6.89E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | 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 | 7.06E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | 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 | 8.08E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026732
(CHEMBL3331506)Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2 | 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 | 9.39E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.06E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026727
(CHEMBL3331469)Show InChI InChI=1S/C20H20N2.ClH/c1-2-8-19(9-3-1)22(20-13-21-14-20)15-16-10-11-17-6-4-5-7-18(17)12-16;/h1-12,20-21H,13-15H2;1H | 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 | 1.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.29E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.37E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026733
(CHEMBL3331507)Show InChI InChI=1S/C20H19ClN2/c21-18-6-3-7-19(11-18)23(20-12-22-13-20)14-15-8-9-16-4-1-2-5-17(16)10-15/h1-11,20,22H,12-14H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.39E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM82071
(CAS_93413-69-5 | CAS_99300-78-4 | NSC_62923 | VENL...)Show InChI InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 1.57E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM31772
(1-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl...)Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1 Show InChI InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 1.79E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM30130
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.84E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human DAT expressed in HEK293 cells at incubated for 15 mins by neurotransmitter reuptake assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026728
(CHEMBL3331484)Show InChI InChI=1S/C13H16Cl2N2/c14-12-4-1-9(5-13(12)15)8-17(10-2-3-10)11-6-16-7-11/h1,4-5,10-11,16H,2-3,6-8H2 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.93E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50410855
(CIN-QUIN | QUINIDEX | QUINIDINE SULFATE)Show SMILES COc1ccc2nccc([C@H](O)[C@H]3CC4CCN3C[C@@H]4C=C)c2c1 |r,TLB:20:19:12.13:16.15| Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2D6 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM84745
(CAS_136434-34-9 | DULOXETINE | LY-248686 | LY24868...)Show InChI InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
DrugBank
MCE
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.91E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50014323
(2-PHENYL-4H-BENZO[H]CHROMEN-4-ONE | 2-Phenyl-benzo...)Show InChI InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| PDB
Article
PubMed
| n/a | n/a | 3.26E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM50026729
(CHEMBL3331502)Show SMILES OC(=O)C(F)(F)F.Clc1cccc(CN(CC2CNC2)c2ccccc2)c1Cl Show InChI InChI=1S/C17H18Cl2N2.C2HF3O2/c18-16-8-4-5-14(17(16)19)12-21(11-13-9-20-10-13)15-6-2-1-3-7-15;3-2(4,5)1(6)7/h1-8,13,20H,9-12H2;(H,6,7) | 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 | 3.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP3A4 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50026730
(CHEMBL3331503)Show InChI InChI=1S/C14H20Cl2N2.ClH/c1-10(2)18(9-12-6-17-7-12)8-11-3-4-13(15)14(16)5-11;/h3-5,10,12,17H,6-9H2,1-2H3;1H | 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 | 3.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP2C9 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026734
(CHEMBL3331508)Show SMILES OC(=O)C(F)(F)F.Clc1ccccc1CN(CC1CNC1)c1ccccc1 Show InChI InChI=1S/C17H19ClN2.C2HF3O2/c18-17-9-5-4-6-15(17)13-20(12-14-10-19-11-14)16-7-2-1-3-8-16;3-2(4,5)1(6)7/h1-9,14,19H,10-13H2;(H,6,7) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Cytochrome P450 1A2
(Homo sapiens (Human)) | BDBM50026731
(CHEMBL3331504)Show InChI InChI=1S/C16H23ClN2/c17-14-8-6-13(7-9-14)12-19(16-10-18-11-16)15-4-2-1-3-5-15/h6-9,15-16,18H,1-5,10-12H2 | 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 | 2.05E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea University
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant CYP1A2 incubated for 5 mins by fluorescence assay |
ACS Med Chem Lett 5: 999-1004 (2014)
Article DOI: 10.1021/ml500187a
BindingDB Entry DOI: 10.7270/Q2MW2JRD |
More data for this
Ligand-Target Pair | |
Search and Browse
