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Compile Data Set for Download or QSAR

Found 20 hits of kd data for polymerid = 50000911,8985   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM213822
PNG
(EPL-BS0967 (UDD))
Show SMILES FC(F)(F)c1ccc(cc1)N(C1CCN(CC1)c1ccc(cn1)C(F)(F)F)c1cccnc1
Show InChI InChI=1S/C23H20F6N4/c24-22(25,26)16-3-6-18(7-4-16)33(20-2-1-11-30-15-20)19-9-12-32(13-10-19)21-8-5-17(14-31-21)23(27,28)29/h1-8,11,14-15,19H,9-10,12-13H2
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n/an/an/a 26n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...


J Biol Chem 288: 31602-15 (2013)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM213823
PNG
(EPL-BS1246 (UDO))
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H](c1ccc(Cl)cc1)c1cccnc1
Show InChI InChI=1/C24H21ClF3N3O/c25-20-7-3-17(4-8-20)22(18-2-1-11-29-16-18)23(32)31-14-12-30(13-15-31)21-9-5-19(6-10-21)24(26,27)28/h1-11,16,22H,12-15H2/t22-/s2
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n/an/an/a 69n/an/an/a7.437



Vanderbilt University



Assay Description
Briefly, the reaction mixture contained 1 uM CYP51, 2 uM cytochrome P450 reductase, 100 uM dilauroyl-alpha-phosphatidylcholine, 0.4 mg/ml isoctrate d...


J Biol Chem 288: 31602-15 (2013)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
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
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n/an/an/a 110n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
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
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n/an/an/a 110n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to human CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375211
PNG
(CHEMBL535872)
Show SMILES CCCN(CCc1ccc2ccccc2c1)CC(O)c1cccnc1
Show InChI InChI=1S/C22H26N2O/c1-2-13-24(17-22(25)21-8-5-12-23-16-21)14-11-18-9-10-19-6-3-4-7-20(19)15-18/h3-10,12,15-16,22,25H,2,11,13-14,17H2,1H3
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n/an/an/a 340n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375213
PNG
(CHEMBL537002)
Show SMILES CCCN(CCc1ccc(Cl)c(Cl)c1)CC(O)c1cccnc1
Show InChI InChI=1S/C18H22Cl2N2O/c1-2-9-22(13-18(23)15-4-3-8-21-12-15)10-7-14-5-6-16(19)17(20)11-14/h3-6,8,11-12,18,23H,2,7,9-10,13H2,1H3
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n/an/an/a 400n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50280424
PNG
(1-(4-Azido-phenyl)-2-imidazol-1-yl-ethanol | CHEMB...)
Show SMILES OC(Cn1ccnc1)c1ccc(cc1)N=[N+]=[N-]
Show InChI InChI=1S/C11H11N5O/c12-15-14-10-3-1-9(2-4-10)11(17)7-16-6-5-13-8-16/h1-6,8,11,17H,7H2
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n/an/an/a 1.40E+3n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 14DM


Bioorg Med Chem Lett 2: 383-386 (1992)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375212
PNG
(CHEMBL558189)
Show SMILES CCCN(CCc1ccc(Cl)cc1)CC(O)c1ccncc1
Show InChI InChI=1S/C18H23ClN2O/c1-2-12-21(13-9-15-3-5-17(19)6-4-15)14-18(22)16-7-10-20-11-8-16/h3-8,10-11,18,22H,2,9,12-14H2,1H3
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n/an/an/a 3.30E+3n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM31768
PNG
(CHEMBL295698 | Ketoconazole | Nizoral | Panfungol)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
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
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n/an/an/a 8.00E+3n/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CYP51


Drug Metab Dispos 35: 493-500 (2007)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50280426
PNG
(1-(4-Azido-benzyl)-1H-imidazole | CHEMBL447478)
Show SMILES [N-]=[N+]=Nc1ccc(Cn2ccnc2)cc1
Show InChI InChI=1S/C10H9N5/c11-14-13-10-3-1-9(2-4-10)7-15-6-5-12-8-15/h1-6,8H,7H2
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n/an/an/a 1.50E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 14DM


Bioorg Med Chem Lett 2: 383-386 (1992)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50280425
PNG
(1-(4-Azido-phenyl)-2-imidazol-1-yl-ethanone | CHEM...)
Show SMILES [N-]=[N+]=Nc1ccc(cc1)C(=O)Cn1ccnc1
Show InChI InChI=1S/C11H9N5O/c12-15-14-10-3-1-9(2-4-10)11(17)7-16-6-5-13-8-16/h1-6,8H,7H2
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n/an/an/a 1.80E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 14DM


Bioorg Med Chem Lett 2: 383-386 (1992)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50280427
PNG
(1-(4-Azido-phenyl)-1H-imidazole | CHEMBL127685)
Show SMILES [N-]=[N+]=Nc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C9H7N5/c10-13-12-8-1-3-9(4-2-8)14-6-5-11-7-14/h1-7H
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n/an/an/a 2.50E+4n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for cytochrome P450 14DM


Bioorg Med Chem Lett 2: 383-386 (1992)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375218
PNG
(CHEMBL557376)
Show SMILES CCCN(CCc1ccc(F)c(F)c1)CC(O)c1cccnc1
Show InChI InChI=1S/C18H22F2N2O/c1-2-9-22(13-18(23)15-4-3-8-21-12-15)10-7-14-5-6-16(19)17(20)11-14/h3-6,8,11-12,18,23H,2,7,9-10,13H2,1H3
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n/an/an/a 2.70E+4n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375217
PNG
(CHEMBL537003)
Show SMILES CCCN(CCc1ccc(OC)c(OC)c1)CC(O)c1cccnc1
Show InChI InChI=1S/C20H28N2O3/c1-4-11-22(15-18(23)17-6-5-10-21-14-17)12-9-16-7-8-19(24-2)20(13-16)25-3/h5-8,10,13-14,18,23H,4,9,11-12,15H2,1-3H3
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n/an/an/a 2.92E+4n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375216
PNG
(CHEMBL537231)
Show SMILES CCCN(CCc1ccccc1Cl)CC(O)c1ccncc1
Show InChI InChI=1S/C18H23ClN2O/c1-2-12-21(13-9-15-5-3-4-6-17(15)19)14-18(22)16-7-10-20-11-8-16/h3-8,10-11,18,22H,2,9,12-14H2,1H3
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n/an/an/a 3.50E+4n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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 4.00E+4n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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 7.00E+4n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to human CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
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 1.20E+5n/an/an/an/an/a



ACT LLC

Curated by ChEMBL


Assay Description
Binding affinity to human CYP51


Drug Metab Dispos 35: 493-500 (2007)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375214
PNG
(CHEMBL536772)
Show SMILES CCCN(CCc1cccnc1)CC(O)c1cccnc1
Show InChI InChI=1S/C17H23N3O/c1-2-10-20(11-7-15-5-3-8-18-12-15)14-17(21)16-6-4-9-19-13-16/h3-6,8-9,12-13,17,21H,2,7,10-11,14H2,1H3
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n/an/an/a 2.60E+5n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair
Sterol 14α-demethylase (CYP51)


(Homo sapiens (Human))
BDBM50375215
PNG
(CHEMBL538591)
Show SMILES CCCN(CCc1ccc(Cl)c(Cl)c1)CC(O)c1cc(C)ccn1
Show InChI InChI=1S/C19H24Cl2N2O/c1-3-9-23(10-7-15-4-5-16(20)17(21)12-15)13-19(24)18-11-14(2)6-8-22-18/h4-6,8,11-12,19,24H,3,7,9-10,13H2,1-2H3
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n/an/an/a>1.00E+6n/an/an/an/an/a



Lek Pharmaceuticals d. d.

Curated by ChEMBL


Assay Description
Binding affinity to human His-tagged CYP51 expressed in Escherichia coli


Bioorg Med Chem 16: 209-21 (2008)

More data for this
Ligand-Target Pair