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Compile Data Set for Download or QSAR

Found 32865 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450'   
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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM21025
PNG
((2R)-2-[(2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydro...)
Show SMILES CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C29H39N5O7/c1-17(2)13-24(29(40)41)34-28(39)23(15-19-7-5-4-6-8-19)33-25(36)16-31-26(37)18(3)32-27(38)22(30)14-20-9-11-21(35)12-10-20/h4-12,17-18,22-24,35H,13-16,30H2,1-3H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)(H,40,41)/t18-,22+,23+,24-/m1/s1
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n/an/an/a 2.10n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against the Opioid receptor delta 1


J Med Chem 29: 531-7 (1986)


Article DOI: 10.1021/jm00154a018
BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001551
PNG
(22-cyclopropylmethyl-9-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2c(cccc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-17-16-2-1-3-18(28-13-34)22(16)29-23(17)25-26(27,21(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2
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n/an/an/a 2.30n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DPDPE binding to Opioid receptor delta 1 at 0.25 nM concentration expressed as dissociation consta...


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Cytochrome P450 monooxygenase BM3 (BM3 DM)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
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n/an/an/a 4n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)


Article DOI: 10.1074/jbc.M113.479717
BindingDB Entry DOI: 10.7270/Q2SB44MF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001554
PNG
(22-cyclopropylmethyl-6-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2cccc(N=C=S)c2c1CC35O
Show InChI InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-16-21-17(28-13-34)2-1-3-18(21)29-23(16)25-26(27,22(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2
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n/an/an/a 4.30n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
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)
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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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001553
PNG
(22-cyclopropylmethyl-8-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2cc(ccc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-20-6-3-15-9-21-27(32)11-18-17-5-4-16(28-13-34)10-19(17)29-23(18)25-26(27,22(15)24(20)33-25)7-8-30(21)12-14-1-2-14/h3-6,10,14,21,25,29,31-32H,1-2,7-9,11-12H2
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n/an/an/a 5.60n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001552
PNG
(22-cyclopropylmethyl-7-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccc(cc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-20-6-3-15-9-21-27(32)11-18-17-10-16(28-13-34)4-5-19(17)29-23(18)25-26(27,22(15)24(20)33-25)7-8-30(21)12-14-1-2-14/h3-6,10,14,21,25,29,31-32H,1-2,7-9,11-12H2
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n/an/an/a 5.90n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DPDPE binding to Opioid receptor delta 1 at 4 nM concentration expressed as dissociation constant


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50021328
PNG
(3-Cyclopropylmethyl-11-ethyl-8-hydroxy-6-methyl-3,...)
Show SMILES CCC1C2N(CC3CC3)CCC1(C)c1cc(O)ccc1C2=O
Show InChI InChI=1S/C19H25NO2/c1-3-15-17-18(22)14-7-6-13(21)10-16(14)19(15,2)8-9-20(17)11-12-4-5-12/h6-7,10,12,15,17,21H,3-5,8-9,11H2,1-2H3
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n/an/an/a 14n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against the Opioid receptor delta 1


J Med Chem 29: 531-7 (1986)


Article DOI: 10.1021/jm00154a018
BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001554
PNG
(22-cyclopropylmethyl-6-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2cccc(N=C=S)c2c1CC35O
Show InChI InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-16-21-17(28-13-34)2-1-3-18(21)29-23(16)25-26(27,22(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2
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n/an/an/a 15n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DSLET binding to Opioid receptor delta 2 at 4 nM concentration


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
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
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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)
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001551
PNG
(22-cyclopropylmethyl-9-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2c(cccc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-17-16-2-1-3-18(28-13-34)22(16)29-23(17)25-26(27,21(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2
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n/an/an/a 16n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DSLET binding to Opioid receptor delta 2 at 0.25 nM concentration


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50000788
PNG
((morphine)4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-az...)
Show SMILES Oc1ccc2C[C@H]3N(CC=C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
Show InChI InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s1
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n/an/an/a 18n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against the Opioid receptor delta 1


J Med Chem 29: 531-7 (1986)


Article DOI: 10.1021/jm00154a018
BindingDB Entry DOI: 10.7270/Q2WH2QKX
More data for this
Ligand-Target Pair
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
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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
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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
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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
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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
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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)
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001552
PNG
(22-cyclopropylmethyl-7-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccc(cc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-20-6-3-15-9-21-27(32)11-18-17-10-16(28-13-34)4-5-19(17)29-23(18)25-26(27,22(15)24(20)33-25)7-8-30(21)12-14-1-2-14/h3-6,10,14,21,25,29,31-32H,1-2,7-9,11-12H2
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n/an/an/a 37.2n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DSLET binding to Opioid receptor delta 2 at 4 nM concentration


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001553
PNG
(22-cyclopropylmethyl-8-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2cc(ccc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-20-6-3-15-9-21-27(32)11-18-17-5-4-16(28-13-34)10-19(17)29-23(18)25-26(27,22(15)24(20)33-25)7-8-30(21)12-14-1-2-14/h3-6,10,14,21,25,29,31-32H,1-2,7-9,11-12H2
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n/an/an/a 40n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DSLET binding to Opioid receptor delta 2 at 4 nM concentration


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119128
PNG
(GS7)
Show SMILES CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
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n/an/an/a 40n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)


Article DOI: 10.1021/bi4005396
BindingDB Entry DOI: 10.7270/Q2PZ57GJ
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)
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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
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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
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50001551
PNG
(22-cyclopropylmethyl-9-isothiocyanato-14-oxa-11,22...)
Show SMILES Oc1ccc2CC3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2c(cccc2c1CC35O)N=C=S
Show InChI InChI=1S/C27H25N3O3S/c31-19-7-6-15-10-20-27(32)11-17-16-2-1-3-18(28-13-34)22(16)29-23(17)25-26(27,21(15)24(19)33-25)8-9-30(20)12-14-4-5-14/h1-3,6-7,14,20,25,29,31-32H,4-5,8-12H2
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n/an/an/a 60.8n/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was evaluated for its effect towards [3H]-DSLET binding to Opioid receptor delta 2 at 4 nM concentration


J Med Chem 35: 4086-91 (1992)


Article DOI: 10.1021/jm00100a014
BindingDB Entry DOI: 10.7270/Q27S7MQ7
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
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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
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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)
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)
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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)
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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)
Cytochrome P450 121


(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 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 121


(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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n/an/an/a 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 121


(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 73n/an/an/an/an/a



University of Cambridge

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis H37Rv wild type CYP121 by titration assay


J Med Chem 59: 3272-302 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00007
BindingDB Entry DOI: 10.7270/Q2MS3VN4
More data for this
Ligand-Target Pair
Cytochrome P450 monooxygenase BM3 (BM3)


(Bacillus megaterium)
BDBM212439
PNG
(N-palmitoylglycine (NPG))
Show SMILES CCCCCCCCCCCCCCCC(=O)NCC(O)=O
Show InChI InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
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n/an/an/a 82n/an/an/an/an/a



University of Manchester



Assay Description
Dissociation constants (Kd values) for binding of the substrates N-palmitoylglycine (NPG) and omeprazole (OMP) to WT and mutant BM3 heme domains were...


J Biol Chem 288: 25387-99 (2013)


Article DOI: 10.1074/jbc.M113.479717
BindingDB Entry DOI: 10.7270/Q2SB44MF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
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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
Cytochrome P450 142 (CYP142)


(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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n/an/an/a 100n/an/an/an/an/a



University of California, San Francisco



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


J Biol Chem 284: 25211-9 (2009)


Article DOI: 10.1074/jbc.M109.017632
BindingDB Entry DOI: 10.7270/Q2RR1WVC
More data for this
Ligand-Target Pair
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50452273
PNG
(DIHYDROMORPHINE | Dihydromorphine)
Show SMILES CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3CC[C@@H]4O)ccc5O
Show InChI InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
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n/an/an/a 100n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Affinity against the Opioid receptor delta 1


J Med Chem 29: 531-7 (1986)


Article DOI: 10.1021/jm00154a018
BindingDB Entry DOI: 10.7270/Q2WH2QKX
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)
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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
Cytochrome P450 125 (CYP125)


(Mycobacterium tuberculosis)
BDBM20192
PNG
((1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-...)
Show SMILES CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
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n/an/an/a 110n/an/an/an/an/a



Manchester Interdisciplinary Biocentre



Assay Description
Substrate and ligand binding assay using UV- visible absorbance analysis of CYP142 was done on a Cary UV-50 UV-visible scanning spectrophotometer (Va...


J Biol Chem 285: 38270-82 (2010)


Article DOI: 10.1074/jbc.M110.164293
BindingDB Entry DOI: 10.7270/Q2251GR0
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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)


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


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 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)
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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)
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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)
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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 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
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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)
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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 3A


(Homo sapiens (human))
BDBM119129
PNG
(GS8)
Show SMILES CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1
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n/an/an/a 160n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)


Article DOI: 10.1021/bi4005396
BindingDB Entry DOI: 10.7270/Q2PZ57GJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Opioid receptors; mu & delta


(Rattus norvegicus (rat))
BDBM50019091
PNG
(3-(3-Hydroxy-phenyl)-2-methyl-1-phenethyl-piperidi...)
Show SMILES CCOC(=O)[C@@]1(CCCN(CCc2ccccc2)[C@H]1C)c1cccc(O)c1
Show InChI InChI=1S/C23H29NO3/c1-3-27-22(26)23(20-11-7-12-21(25)17-20)14-8-15-24(18(23)2)16-13-19-9-5-4-6-10-19/h4-7,9-12,17-18,25H,3,8,13-16H2,1-2H3/t18-,23+/m0/s1
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n/an/an/a 170n/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Binding affinity at Opioid receptor delta 1 in rat brain membrane was determined by using curve -fitting LIGAND([3H]DHM, [3H]DADL, [3H]DSLET, [3H]EKC...


J Med Chem 31: 2015-21 (1988)


Article DOI: 10.1021/jm00118a028
BindingDB Entry DOI: 10.7270/Q2KP82Q2
More data for this
Ligand-Target Pair
Cytochrome P450 142 (CYP142)


(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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n/an/an/a 170n/an/an/an/an/a



University of California, San Francisco



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


J Biol Chem 284: 25211-9 (2009)


Article DOI: 10.1074/jbc.M109.017632
BindingDB Entry DOI: 10.7270/Q2RR1WVC
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


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
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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


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)
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


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)
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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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
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