Found 18 hits for monomerid = 21363 Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Peripheral-Type Benzodiazepine Receptor
(Rattus norvegicus (rat)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
KEGG
UniProtKB/SwissProt
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| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Binding affinity of the compound was determined against rat benzodiazepine (BZD) receptor |
Bioorg Med Chem Lett 12: 3219-22 (2002)
BindingDB Entry DOI: 10.7270/Q2GQ6X4F |
More data for this Ligand-Target Pair | |
Gamma-aminobutyric acid receptor subunit alpha-1
(Rattus norvegicus (Rat)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
UniProtKB/SwissProt
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| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Leiden University
Curated by PDSP Ki Database
| |
J Pharmacol Exp Ther 279: 803-12 (1996)
BindingDB Entry DOI: 10.7270/Q29P305P |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB MMDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| 2.47E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sanofi
Curated by ChEMBL
| Assay Description Inhibition of human recombinant CYP3A4 in liver microsomes by mechanism based inhibition assay |
J Med Chem 58: 362-75 (2015)
Article DOI: 10.1021/jm501326k BindingDB Entry DOI: 10.7270/Q2T1559D |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Solute carrier family 22 member 1
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | UniProtKB/SwissProt
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| 3.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of California
Curated by ChEMBL
| Assay Description TP_TRANSPORTER: inhibition of TEA uptake in OCT1-expressing HeLa cells |
J Pharmacol Exp Ther 286: 354-61 (1998)
BindingDB Entry DOI: 10.7270/Q28P63DW |
More data for this Ligand-Target Pair | |
P-glycoprotein (P-gp)
(Mus musculus (Mouse)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | |
P-glycoprotein 1
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | |
P-glycoprotein 1
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB MMDB
Reactome pathway KEGG
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| DrugBank PDB Article PubMed
| n/a | n/a | 8.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of human cytochrome P450 3A4 |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
P-glycoprotein 1 and 3 (MDR1a/MDR1b)
(Mus musculus) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | |
P-glycoprotein 1
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
F. Hoffmann-LaRoche Ltd.
Curated by ChEMBL
| Assay Description TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells |
J Med Chem 46: 1716-25 (2003)
Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R |
More data for this Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | 4.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc.
Curated by ChEMBL
| Assay Description Inhibition of human BSEP expressed in fall armyworm sf9 cell plasma membrane vesicles assessed as reduction in vesicle-associated [3H]-taurocholate t... |
Toxicol Sci 118: 485-500 (2010)
Article DOI: 10.1093/toxsci/kfq269 BindingDB Entry DOI: 10.7270/Q26Q20JN |
More data for this Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | 4.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description Inhibition of recombinant human BSEP expressed in baculovirus infected sf9 cell plasma membrane vesicles assessed as reduction in ATP-dependent [3H]-... |
Hepatology 60: 1015-22 (2014)
Article DOI: 10.1002/hep.27206 BindingDB Entry DOI: 10.7270/Q2TF00N2 |
More data for this Ligand-Target Pair | |
Bile salt export pump
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| n/a | n/a | 4.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc
Curated by ChEMBL
| Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ... |
Toxicol Sci 136: 216-41 (2013)
BindingDB Entry DOI: 10.7270/Q2JM2D2D |
More data for this Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | >3.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline
Curated by ChEMBL
| Assay Description Inhibition of CYP3A4 in human liver microsome |
Bioorg Med Chem Lett 21: 1206-13 (2011)
Article DOI: 10.1016/j.bmcl.2010.12.089 BindingDB Entry DOI: 10.7270/Q27D2VDD |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Uridine-5'-diphosphoglucuronosyltransferase 2B10
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | 1.06E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences
| Assay Description Refer to Fisher et al., Drug Metab. Dispos., 28:560-566. |
J Enzyme Inhib Med Chem 26: 386-93 (2011)
Article DOI: 10.3109/14756366.2010.518965 BindingDB Entry DOI: 10.7270/Q2HQ3XS4 |
More data for this Ligand-Target Pair | |
Uridine-5'-diphosphoglucuronosyltransferase 2B7
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | PDB
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| Article PubMed
| n/a | n/a | 1.47E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences
| Assay Description Refer to Fisher et al., Drug Metab. Dispos., 28:560-566. |
J Enzyme Inhib Med Chem 26: 386-93 (2011)
Article DOI: 10.3109/14756366.2010.518965 BindingDB Entry DOI: 10.7270/Q2HQ3XS4 |
More data for this Ligand-Target Pair | |
Uridine-5'-diphosphoglucuronosyltransferase 1A6
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | UniProtKB/SwissProt UniProtKB/TrEMBL
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| Article PubMed
| n/a | n/a | 2.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences
| Assay Description Refer to Fisher et al., Drug Metab. Dispos., 28:560-566. |
J Enzyme Inhib Med Chem 26: 386-93 (2011)
Article DOI: 10.3109/14756366.2010.518965 BindingDB Entry DOI: 10.7270/Q2HQ3XS4 |
More data for this Ligand-Target Pair | |
Uridine-5'-diphosphoglucuronosyltransferase 1A1
(Homo sapiens (Human)) | BDBM21363
(12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triaza...)Show SMILES Cc1ncc2CN=C(c3ccccc3F)c3cc(Cl)ccc3-n12 |t:6| Show InChI InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3 | UniProtKB/SwissProt UniProtKB/TrEMBL
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| Article PubMed
| n/a | n/a | 2.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangzhou Institutes of Biomedicine and Health, Chinese Academy of Sciences
| Assay Description Refer to Fisher et al., Drug Metab. Dispos., 28:560-566. |
J Enzyme Inhib Med Chem 26: 386-93 (2011)
Article DOI: 10.3109/14756366.2010.518965 BindingDB Entry DOI: 10.7270/Q2HQ3XS4 |
More data for this Ligand-Target Pair | |