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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 130 (G243A)' AND taxid = 83332   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM92569
PNG
(Arylamine compound 2)
Show SMILES Nc1ccc(Sc2ccc(cc2)N2C(=O)c3ccc(N)cc3C2=O)cc1
Show InChI InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2
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PDB
Article
PubMed
n/an/an/a 4.90E+3n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM92570
PNG
(Arylamine compound 4)
Show SMILES Cc1cccc(c1)-n1cnc2cc(N)ccc12
Show InChI InChI=1S/C14H13N3/c1-10-3-2-4-12(7-10)17-9-16-13-8-11(15)5-6-14(13)17/h2-9H,15H2,1H3
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Article
PubMed
n/an/an/a 3.26E+4n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM92571
PNG
(Arylamine compound 5)
Show SMILES Nc1ccc(Oc2ccc3nc(-c4ccccn4)c(nc3c2)-c2ccccn2)cc1
Show InChI InChI=1S/C24H17N5O/c25-16-7-9-17(10-8-16)30-18-11-12-19-22(15-18)29-24(21-6-2-4-14-27-21)23(28-19)20-5-1-3-13-26-20/h1-15H,25H2
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PC cid
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UniChem
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Article
PubMed
n/an/an/a 7.02E+3n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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CHEMBL
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Article
PubMed
n/an/an/a 1.33E+4n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP130


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM10999
PNG
(Benzenemethanamine | CHEMBL522 | benzylamine | phe...)
Show SMILES NCc1ccccc1
Show InChI InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
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Article
PubMed
n/an/an/a 1.00E+7n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM31773
PNG
(ECONAZOLE | Econazole nitrate | Gyno-pevaryl | Pev...)
Show SMILES Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
PDB
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KEGG

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Article
PubMed
n/an/an/a 4.50E+3n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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CHEMBL
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Article
PubMed
n/an/an/a 6.10E+3n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 130 (G243A)


(Mycobacterium tuberculosis)
BDBM92572
PNG
(Aniline)
Show SMILES Nc1ccccc1
Show InChI InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
PDB
MMDB

KEGG

UniProtKB/SwissProt

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KEGG
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PC cid
PC sid
PDB
UniChem
AffyNet 
Article
PubMed
n/an/an/a 2.50E+6n/an/an/an/an/a



University of California, San Francisco



Assay Description
Binding assay using CYP130, CYP130 (G234) or CYP142.


Citation and Details
More data for this
Ligand-Target Pair