Found 5 hits Enz. Inhib. hit(s) with all data for assayid = 7 entry = 50012202 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 |
|---|
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM329000
(1137478-46-6 | US11787792, Compound Y-153 | US9663...)Show SMILES CC(C)(O)C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r| Show InChI InChI=1S/C20H23N7O2/c1-20(2,28)4-3-14-9-25-18(27-19-13-23-15(8-21)10-26-19)7-17(14)24-12-16-11-22-5-6-29-16/h7,9-10,13,16,22,28H,5-6,11-12H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP2A6 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50555406
(CHEMBL4740741)Show SMILES C#Cc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@@H]1CNCCO1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP2A6 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM328993
(5-[[4-[[(2R)-morpholin-2-yl]methylamino]-5-(triflu...)Show SMILES FC(F)(F)c1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r| Show InChI InChI=1S/C16H16F3N7O/c17-16(18,19)12-8-25-14(26-15-9-22-10(4-20)5-24-15)3-13(12)23-7-11-6-21-1-2-27-11/h3,5,8-9,11,21H,1-2,6-7H2,(H2,23,24,25,26)/t11-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP2A6 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50555409
(CHEMBL4754960)Show SMILES Clc1cnc(Nc2cnc(cn2)C#N)cc1NC[C@H]1CNCCO1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP2A6 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2A6
(Homo sapiens (Human)) | BDBM50555408
(CHEMBL4792322)Show SMILES N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(cn2)C2CC2)cn1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of CYP2A6 (unknown origin) |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.5b01938
BindingDB Entry DOI: 10.7270/Q2MG7T5V |
More data for this
Ligand-Target Pair | |
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