BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 89 hits of kd data for polymerid = 2891,4871,4872,50000911,8985   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29342
PNG
(ChemDiv C155-0123, 9)
Show SMILES CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
Show InChI InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 4.80n/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma cruzi sterol 14alpha-demethylase by UV-Spectrophotometry


Antimicrob Agents Chemother 54: 2480-8 (2010)


Article DOI: 10.1128/AAC.00281-10
BindingDB Entry DOI: 10.7270/Q2R49QZG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM213825
PNG
(VNI)
Show SMILES Clc1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C26H19Cl2N5O2/c27-20-10-11-21(22(28)14-20)23(15-33-13-12-29-16-33)30-24(34)17-6-8-19(9-7-17)26-32-31-25(35-26)18-4-2-1-3-5-18/h1-14,16,23H,15H2,(H,30,34)/t23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 15n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM213824
PNG
(Posaconazole)
Show SMILES CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3CO[C@](Cn4cncn4)(C3)c3ccc(F)cc3F)cc2)c1=O
Show InChI InChI=1S/C37H42F2N8O4/c1-3-35(26(2)48)47-36(49)46(25-42-47)31-7-5-29(6-8-31)43-14-16-44(17-15-43)30-9-11-32(12-10-30)50-20-27-19-37(51-21-27,22-45-24-40-23-41-45)33-13-4-28(38)18-34(33)39/h4-13,18,23-27,35,48H,3,14-17,19-22H2,1-2H3/t26-,27?,35-,37-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

DrugBank
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 18n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
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=1S/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-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 19n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
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-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 20n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 26n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 32n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM50214606
PNG
(4'-chloro-biphenyl-4-carboxylic acid (2-imidazol-1...)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NCC(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-16-23(28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 40n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81305
PNG
(Azole, 10)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1cccc(Sc2ccccc2)c1
Show InChI InChI=1S/C24H21N3OS/c28-24(20-10-7-13-22(16-20)29-21-11-5-2-6-12-21)26-17-23(27-15-14-25-18-27)19-8-3-1-4-9-19/h1-16,18,23H,17H2,(H,26,28)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 50n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81299
PNG
(Azole, 4)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccccc1
Show InChI InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 50n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81305
PNG
(Azole, 10)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1cccc(Sc2ccccc2)c1
Show InChI InChI=1S/C24H21N3OS/c28-24(20-10-7-13-22(16-20)29-21-11-5-2-6-12-21)26-17-23(27-15-14-25-18-27)19-8-3-1-4-9-19/h1-16,18,23H,17H2,(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 50n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81307
PNG
(Azole, 19)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(C[NH+]1C=CN=C1)c1ccc(Cl)cn1
Show InChI InChI=1S/C23H18Cl2N4O/c24-19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(30)28-22(14-29-12-11-26-15-29)21-10-9-20(25)13-27-21/h1-13,15,22H,14H2,(H,28,30)/p+1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 60n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
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=1S/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-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/an/a 69n/an/an/an/an/a



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)


Article DOI: 10.1074/jbc.M113.497990
BindingDB Entry DOI: 10.7270/Q24F1PKM
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81308
PNG
(Azole, 20)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccc(Cl)cn1
Show InChI InChI=1S/C23H18Cl2N4O/c24-19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(30)28-22(14-29-12-11-26-15-29)21-10-9-20(25)13-27-21/h1-13,15,22H,14H2,(H,28,30)/q-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 70n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81304
PNG
(Azole, 9)
Show SMILES COc1cccc(Sc2ccc(cc2)C(=O)NCC(c2ccccc2)n2ccnc2)c1
Show InChI InChI=1S/C25H23N3O2S/c1-30-21-8-5-9-23(16-21)31-22-12-10-20(11-13-22)25(29)27-17-24(28-15-14-26-18-28)19-6-3-2-4-7-19/h2-16,18,24H,17H2,1H3,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 70n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81299
PNG
(Azole, 4)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccccc1
Show InChI InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-23(16-28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 70n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50214606
PNG
(4'-chloro-biphenyl-4-carboxylic acid (2-imidazol-1...)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NCC(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C24H20ClN3O/c25-22-12-10-19(11-13-22)18-6-8-21(9-7-18)24(29)27-16-23(28-15-14-26-17-28)20-4-2-1-3-5-20/h1-15,17,23H,16H2,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 70n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81309
PNG
(Azole, 17)
Show SMILES CCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccc(Cl)cn1
Show InChI InChI=1S/C27H27ClN4O2/c1-2-3-16-34-24-11-8-21(9-12-24)20-4-6-22(7-5-20)27(33)31-26(18-32-15-14-29-19-32)25-13-10-23(28)17-30-25/h4-15,17,19,26H,2-3,16,18H2,1H3,(H,31,33)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 80n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81304
PNG
(Azole, 9)
Show SMILES COc1cccc(Sc2ccc(cc2)C(=O)NCC(c2ccccc2)n2ccnc2)c1
Show InChI InChI=1S/C25H23N3O2S/c1-30-21-8-5-9-23(16-21)31-22-12-10-20(11-13-22)25(29)27-17-24(28-15-14-26-18-28)19-6-3-2-4-7-19/h2-16,18,24H,17H2,1H3,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 90n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81298
PNG
(Azole, 2)
Show SMILES Clc1ccc(C(C[NH+]2C=CN=C2)NC(=O)c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N5O2/c21-14-6-7-15(16(22)10-14)17(11-27-9-8-23-12-27)24-18(28)20-26-25-19(29-20)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,24,28)/p+1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 90n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81307
PNG
(Azole, 19)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(C[NH+]1C=CN=C1)c1ccc(Cl)cn1
Show InChI InChI=1S/C23H18Cl2N4O/c24-19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(30)28-22(14-29-12-11-26-15-29)21-10-9-20(25)13-27-21/h1-13,15,22H,14H2,(H,28,30)/p+1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 90n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81308
PNG
(Azole, 20)
Show SMILES Clc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccc(Cl)cn1
Show InChI InChI=1S/C23H18Cl2N4O/c24-19-7-5-17(6-8-19)16-1-3-18(4-2-16)23(30)28-22(14-29-12-11-26-15-29)21-10-9-20(25)13-27-21/h1-13,15,22H,14H2,(H,28,30)/q-1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 90n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81298
PNG
(Azole, 2)
Show SMILES Clc1ccc(C(C[NH+]2C=CN=C2)NC(=O)c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N5O2/c21-14-6-7-15(16(22)10-14)17(11-27-9-8-23-12-27)24-18(28)20-26-25-19(29-20)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,24,28)/p+1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 100n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81309
PNG
(Azole, 17)
Show SMILES CCCCOc1ccc(cc1)-c1ccc(cc1)C(=O)NC(Cn1ccnc1)c1ccc(Cl)cn1
Show InChI InChI=1S/C27H27ClN4O2/c1-2-3-16-34-24-11-8-21(9-12-24)20-4-6-22(7-5-20)27(33)31-26(18-32-15-14-29-19-32)25-13-10-23(28)17-30-25/h4-15,17,19,26H,2-3,16,18H2,1H3,(H,31,33)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 110n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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)


Article DOI: 10.1016/j.bmc.2007.10.001
BindingDB Entry DOI: 10.7270/Q2TQ62DS
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
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)


Article DOI: 10.1128/AAC.01237-08
BindingDB Entry DOI: 10.7270/Q22V2GCB
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81303
PNG
(Azole, 8)
Show SMILES Clc1ccc(cc1)-c1cc(cs1)C(=O)NCC(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H18ClN3OS/c23-19-8-6-17(7-9-19)21-12-18(14-28-21)22(27)25-13-20(26-11-10-24-15-26)16-4-2-1-3-5-16/h1-12,14-15,20H,13H2,(H,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 110n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81306
PNG
(Azole, 11)
Show SMILES COc1ccc(CC(CNC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)n2ccnc2)cc1
Show InChI InChI=1S/C26H24ClN3O2/c1-32-25-12-2-19(3-13-25)16-24(30-15-14-28-18-30)17-29-26(31)22-6-4-20(5-7-22)21-8-10-23(27)11-9-21/h2-15,18,24H,16-17H2,1H3,(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 110n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81301
PNG
(Azole, 6)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1cccc2c3ccccc3oc12
Show InChI InChI=1S/C24H19N3O2/c28-24(20-11-6-10-19-18-9-4-5-12-22(18)29-23(19)20)26-15-21(27-14-13-25-16-27)17-7-2-1-3-8-17/h1-14,16,21H,15H2,(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 130n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81310
PNG
(Azole, 3)
Show SMILES Clc1ccc(C(Cn2ccnc2)NC(=O)c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N5O2/c21-14-6-7-15(16(22)10-14)17(11-27-9-8-23-12-27)24-18(28)20-26-25-19(29-20)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,24,28)/q-1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 140n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81310
PNG
(Azole, 3)
Show SMILES Clc1ccc(C(Cn2ccnc2)NC(=O)c2nnc(o2)-c2ccccc2)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N5O2/c21-14-6-7-15(16(22)10-14)17(11-27-9-8-23-12-27)24-18(28)20-26-25-19(29-20)13-4-2-1-3-5-13/h1-10,12,17H,11H2,(H,24,28)/q-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 140n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29351
PNG
(Indomethacin-amide derivative, 22)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCC(C)c3ccccc3)c2c1
Show InChI InChI=1S/C28H27ClN2O3/c1-18(20-7-5-4-6-8-20)17-30-27(32)16-24-19(2)31(26-14-13-23(34-3)15-25(24)26)28(33)21-9-11-22(29)12-10-21/h4-15,18H,16-17H2,1-3H3,(H,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 150n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)


Article DOI: 10.1128/AAC.01237-08
BindingDB Entry DOI: 10.7270/Q22V2GCB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)


Article DOI: 10.1128/AAC.01237-08
BindingDB Entry DOI: 10.7270/Q22V2GCB
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)


Article DOI: 10.1128/AAC.01237-08
BindingDB Entry DOI: 10.7270/Q22V2GCB
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 200n/an/an/an/an/a



Swansea University

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP51


Antimicrob Agents Chemother 53: 1157-64 (2009)


Article DOI: 10.1128/AAC.01237-08
BindingDB Entry DOI: 10.7270/Q22V2GCB
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81303
PNG
(Azole, 8)
Show SMILES Clc1ccc(cc1)-c1cc(cs1)C(=O)NCC(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H18ClN3OS/c23-19-8-6-17(7-9-19)21-12-18(14-28-21)22(27)25-13-20(26-11-10-24-15-26)16-4-2-1-3-5-16/h1-12,14-15,20H,13H2,(H,25,27)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 210n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81301
PNG
(Azole, 6)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1cccc2c3ccccc3oc12
Show InChI InChI=1S/C24H19N3O2/c28-24(20-11-6-10-19-18-9-4-5-12-22(18)29-23(19)20)26-15-21(27-14-13-25-16-27)17-7-2-1-3-8-17/h1-14,16,21H,15H2,(H,26,28)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 210n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 230n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29342
PNG
(ChemDiv C155-0123, 9)
Show SMILES CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
Show InChI InChI=1S/C24H28N4O2/c1-16-6-8-17(9-7-16)23(29)28-22(24(30)27-19-10-12-25-13-11-19)14-18-15-26-21-5-3-2-4-20(18)21/h2-5,10-13,15-17,22,26H,6-9,14H2,1H3,(H,28,29)(H,25,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 240n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29348
PNG
(Indomethacin-amide derivative, 18)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCc3ccc(Cl)nc3)c2c1
Show InChI InChI=1S/C25H21Cl2N3O3/c1-15-20(12-24(31)29-14-16-3-10-23(27)28-13-16)21-11-19(33-2)8-9-22(21)30(15)25(32)17-4-6-18(26)7-5-17/h3-11,13H,12,14H2,1-2H3,(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 260n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM22962
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)Nc3cccnc3)c2c1
Show InChI InChI=1S/C24H20ClN3O3/c1-15-20(13-23(29)27-18-4-3-11-26-14-18)21-12-19(31-2)9-10-22(21)28(15)24(30)16-5-7-17(25)8-6-16/h3-12,14H,13H2,1-2H3,(H,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 290n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
BDBM81302
PNG
(Azole, 7)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1ccc2sc3ccccc3c(=O)c2c1
Show InChI InChI=1S/C25H19N3O2S/c29-24-19-8-4-5-9-22(19)31-23-11-10-18(14-20(23)24)25(30)27-15-21(28-13-12-26-16-28)17-6-2-1-3-7-17/h1-14,16,21H,15H2,(H,27,30)
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 310n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81297
PNG
(Azole, 1)
Show SMILES Clc1ccc(cc1)C(CNC(=O)c1ccccc1)(c1ccc(Cl)cc1)n1ccnc1
Show InChI InChI=1S/C24H19Cl2N3O/c25-21-10-6-19(7-11-21)24(29-15-14-27-17-29,20-8-12-22(26)13-9-20)16-28-23(30)18-4-2-1-3-5-18/h1-15,17H,16H2,(H,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 320n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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)


Article DOI: 10.1016/j.bmc.2007.10.001
BindingDB Entry DOI: 10.7270/Q2TQ62DS
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma brucei)
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
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 340n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29350
PNG
(Indomethacin-amide derivative, 21)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NCCc3cccc(Cl)c3)c2c1
Show InChI InChI=1S/C27H24Cl2N2O3/c1-17-23(16-26(32)30-13-12-18-4-3-5-21(29)14-18)24-15-22(34-2)10-11-25(24)31(17)27(33)19-6-8-20(28)9-7-19/h3-11,14-15H,12-13,16H2,1-2H3,(H,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 360n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM29345
PNG
(Indomethacin-amide derivative, 15)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(C)c3ccncc3)c2c1
Show InChI InChI=1S/C26H24ClN3O3/c1-16(18-10-12-28-13-11-18)29-25(31)15-22-17(2)30(24-9-8-21(33-3)14-23(22)24)26(32)19-4-6-20(27)7-5-19/h4-14,16H,15H2,1-3H3,(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 370n/an/an/a7.424



Vanderbilt University



Assay Description
As a cysteine-coordinated hemoprotein, sterol 14-alpha-demethylase responds spectrally to any perturbations in the area surrounding the heme iron. Th...


J Med Chem 52: 2846-53 (2009)


Article DOI: 10.1021/jm801643b
BindingDB Entry DOI: 10.7270/Q2MP51MG
More data for this
Ligand-Target Pair
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM81302
PNG
(Azole, 7)
Show SMILES O=C(NCC(c1ccccc1)n1ccnc1)c1ccc2sc3ccccc3c(=O)c2c1
Show InChI InChI=1S/C25H19N3O2S/c29-24-19-8-4-5-9-22(19)31-23-11-10-18(14-20(23)24)25(30)27-15-21(28-13-12-26-16-28)17-6-2-1-3-7-17/h1-14,16,21H,15H2,(H,27,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 380n/an/an/a6.0n/a



Vanderbilt University



Assay Description
Azole derivatives used as an inhibitor of TB and TC CYP51.


Chem Biol 14: 1283-93 (2007)


Article DOI: 10.1016/j.chembiol.2007.10.011
BindingDB Entry DOI: 10.7270/Q22J69B7
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
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
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)


Article DOI: 10.1016/j.bmc.2007.10.001
BindingDB Entry DOI: 10.7270/Q2TQ62DS
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 89 total )  |  Next  |  Last  >>
Jump to: