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Found 17 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 51(CYP51)' 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 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25806
PNG
((13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^...)
Show SMILES C[C@]12CCC3C(CCc4cc(O)ccc34)C1C[C@@H](O)[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13?,14?,15?,16-,17+,18+/m1/s1
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PubMed
n/an/an/a 1.00E+5n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM31772
PNG
(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
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PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25807
PNG
(4,4 -Dihydroxybenzophenone | 4-[(4-hydroxyphenyl)c...)
Show SMILES Oc1ccc(cc1)C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H
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n/an/an/a 2.80E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25808
PNG
(2,7-Dihydroxy-9-fluorenone | 2,7-dihydroxy-9H-fluo...)
Show SMILES Oc1ccc2-c3ccc(O)cc3C(=O)c2c1
Show InChI InChI=1S/C13H8O3/c14-7-1-3-9-10-4-2-8(15)6-12(10)13(16)11(9)5-7/h1-6,14-15H
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n/an/an/a 3.75E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25815
PNG
(2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]e...)
Show SMILES CCC1(C)CC(CCN)(CCO1)c1ccc(OC)cc1
Show InChI InChI=1S/C17H27NO2/c1-4-16(2)13-17(9-11-18,10-12-20-16)14-5-7-15(19-3)8-6-14/h5-8H,4,9-13,18H2,1-3H3
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25816
PNG
(2-(2,1,3-benzothiadiazole-4-sulfonamido)-2-phenyl-...)
Show SMILES O=C(Nc1ccncc1)C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1
Show InChI InChI=1S/C19H15N5O3S2/c25-19(21-14-9-11-20-12-10-14)17(13-5-2-1-3-6-13)24-29(26,27)16-8-4-7-15-18(16)23-28-22-15/h1-12,17,24H,(H,20,21,25)
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n/an/an/a 5.00E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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PubMed
n/an/an/a 3.00E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25809
PNG
(3-hydroxyestra-1(10),2,4-triene-11,17-dione | 5-hy...)
Show SMILES CC12CC(=O)C3C(CCc4cc(O)ccc34)C1CCC2=O
Show InChI InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3
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n/an/an/a 3.75E+4n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25810
PNG
(2-phenyl-N-(pyridin-4-yl)butanamide | 2-phenyl-N-p...)
Show SMILES CCC(C(=O)Nc1ccncc1)c1ccccc1
Show InChI InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)
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n/an/an/a 5.00E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25811
PNG
(4-phenyl-N-(pyridin-4-yl)oxane-4-carboxamide | 4-p...)
Show SMILES O=C(Nc1ccncc1)C1(CCOCC1)c1ccccc1
Show InChI InChI=1S/C17H18N2O2/c20-16(19-15-6-10-18-11-7-15)17(8-12-21-13-9-17)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12-13H2,(H,18,19,20)
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25812
PNG
(Compound 0466-0151 | N-(4-aminophenyl)-4-chloroben...)
Show SMILES Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C12H11ClN2O2S/c13-9-1-7-12(8-2-9)18(16,17)15-11-5-3-10(14)4-6-11/h1-8,15H,14H2
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25813
PNG
(1-(10,10a-dihydro-4aH-phenothiazin-10-yl)-2-aminoe...)
Show SMILES NCC(=O)N1C2C=CC=CC2Sc2ccccc12
Show InChI InChI=1S/C14H14N2OS/c15-9-14(17)16-10-5-1-3-7-12(10)18-13-8-4-2-6-11(13)16/h1-8,10,12H,9,15H2
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25814
PNG
(3-(furan-2-yl)-3-(2-methoxyphenyl)propan-1-amine |...)
Show SMILES COc1ccccc1C(CCN)c1ccco1
Show InChI InChI=1S/C14H17NO2/c1-16-13-6-3-2-5-11(13)12(8-9-15)14-7-4-10-17-14/h2-7,10,12H,8-9,15H2,1H3
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n/an/an/a 7.50E+3n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(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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n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(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
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n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM25817
PNG
(2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-...)
Show SMILES OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
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n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 51(CYP51)


(Mycobacterium tuberculosis)
BDBM24656
PNG
(4-PIM | 4-Phenylimidazole | 4-phenyl-1H-imidazole ...)
Show SMILES c1nc(c[nH]1)-c1ccccc1
Show InChI InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
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PubMed
n/an/an/a 1.30E+6n/an/an/a7.537



University of California at San Francisco



Assay Description
The assay was developed based on the optical spectral property of P450 enzyme to elicit both type I and type II spectral changes (350 nm through 450 ...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)