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Compile Data Set for Download or QSAR

Found 40137 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=1/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]-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 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/a7.0n/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)
BDBM50276214
PNG
(CHEMBL4129161)
Show SMILES Fc1ccc(cc1F)-c1nnc(o1)-c1ccc(cc1)C(=O)N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H17Cl2F2N5O2/c27-18-6-7-19(20(28)12-18)23(13-35-10-9-31-14-35)32-24(36)15-1-3-16(4-2-15)25-33-34-26(37-25)17-5-8-21(29)22(30)11-17/h1-12,14,23H,13H2,(H,32,36)/t23-/m0/s1
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n/an/an/a 4.20n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli


J Med Chem 61: 10910-10921 (2018)

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=1/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]-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)
BDBM29342
PNG
(ChemDiv C155-0123, 9)
Show SMILES CC1CCC(CC1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
Show InChI InChI=1/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
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50493533
PNG
(CHEMBL2431622)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)-c1ccc(Cl)cc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493534
PNG
(CHEMBL2431621)
Show SMILES Fc1ccc(F)c(c1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493535
PNG
(CHEMBL2431546)
Show SMILES Fc1cccc(c1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50493536
PNG
(CHEMBL2431543)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(c1)-c1ccccc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493537
PNG
(CHEMBL2431635)
Show SMILES Fc1c(ccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493538
PNG
(CHEMBL2431627)
Show SMILES FC(F)(F)c1ccc(cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493539
PNG
(CHEMBL2431626)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(Oc2ccccc2)c1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493540
PNG
(CHEMBL2429886)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccc(OCc3ccccc3)cc12)NC(=O)C1CCCCC1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493541
PNG
(CHEMBL2431643)
Show SMILES O=C(Cc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493542
PNG
(CHEMBL2431640)
Show SMILES Cn1cc(C[C@H](NC(=O)C2CCCCC2)C(=O)Nc2ccncc2)c2ccccc12
Show InChI InChI=1S/C24H28N4O2/c1-28-16-18(20-9-5-6-10-22(20)28)15-21(24(30)26-19-11-13-25-14-12-19)27-23(29)17-7-3-2-4-8-17/h5-6,9-14,16-17,21H,2-4,7-8,15H2,1H3,(H,27,29)(H,25,26,30)/t21-/m0/s1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493543
PNG
(CHEMBL2431648)
Show SMILES Fc1ccc(CCCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)cc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493532
PNG
(CHEMBL2431531)
Show SMILES Fc1ccc(cc1F)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493531
PNG
(CHEMBL2431532)
Show SMILES COc1ccc(cc1F)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493530
PNG
(CHEMBL2431535)
Show SMILES Oc1ccc(cc1F)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493529
PNG
(CHEMBL2431537)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)C#Cc1ccccc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493528
PNG
(CHEMBL2431539)
Show SMILES Fc1cc(Nc2ccccc2)ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493527
PNG
(CHEMBL2431541)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)N1CCN(CC1)S(=O)(=O)c1ccccc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493548
PNG
(CHEMBL2431634)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc2ccccc2c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493574
PNG
(CHEMBL2431548)
Show SMILES Fc1ccccc1-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493549
PNG
(CHEMBL2431649)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493550
PNG
(CHEMBL2431645)
Show SMILES O=C(CCCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493552
PNG
(CHEMBL2431545)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)-c1ccccc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493553
PNG
(CHEMBL2431650)
Show SMILES Fc1ccccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493554
PNG
(CHEMBL2431542)
Show SMILES Cl.Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)N1CCNCC1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493555
PNG
(CHEMBL2431547)
Show SMILES Fc1ccc(cc1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493560
PNG
(CHEMBL2431538)
Show SMILES Fc1cc(\C=C\c2ccc(Cl)cc2)ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493561
PNG
(CHEMBL2431534)
Show SMILES Fc1cc(ccc1OCc1ccccc1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493562
PNG
(CHEMBL2431623)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)-c1cccc(Cl)c1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493563
PNG
(CHEMBL2429885)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(cc1)-c1ccccc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493564
PNG
(CHEMBL2431631)
Show SMILES Fc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493565
PNG
(CHEMBL2431625)
Show SMILES Fc1cccc(c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493566
PNG
(CHEMBL2431638)
Show SMILES O=C(Nc1ccncc1)[C@H](Cc1csc2ccccc12)NC(=O)C1CCCCC1
Show InChI InChI=1S/C23H25N3O2S/c27-22(16-6-2-1-3-7-16)26-20(23(28)25-18-10-12-24-13-11-18)14-17-15-29-21-9-5-4-8-19(17)21/h4-5,8-13,15-16,20H,1-3,6-7,14H2,(H,26,27)(H,24,25,28)/t20-/m0/s1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493567
PNG
(CHEMBL2431636)
Show SMILES Fc1ccc2cc(ccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493568
PNG
(CHEMBL2431533)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)-c1cccc(c1)C#N
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493569
PNG
(CHEMBL2431624)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)-c1ccccc1Cl
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493570
PNG
(CHEMBL2431536)
Show SMILES Nc1ccc(cc1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493571
PNG
(CHEMBL2431540)
Show SMILES Fc1cc(ccc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1)N1CCOCC1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493572
PNG
(CHEMBL2431549)
Show SMILES Fc1cc(F)cc(c1)-c1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)c(F)c1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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


(Trypanosoma cruzi)
BDBM50493573
PNG
(CHEMBL2431644)
Show SMILES O=C(CCc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccncc1
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n/an/an/a<5n/an/an/an/an/a



Scripps Florida

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Trypanosoma cruzi CYP51 expressed in Escherichia coli by UV-Vis spectrophotometric analysis


J Med Chem 56: 7651-68 (2013)

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=1/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=1/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
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50465948
PNG
(CHEMBL3629567)
Show SMILES Fc1ccc(cc1)-c1ccc([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1
Show InChI InChI=1S/C32H23F2N5O2/c33-26-13-10-21(11-14-26)25-12-15-27(28(34)18-25)29(19-39-17-16-35-20-39)36-30(40)22-6-8-24(9-7-22)32-38-37-31(41-32)23-4-2-1-3-5-23/h1-18,20,29H,19H2,(H,36,40)/t29-/m0/s1
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n/an/an/a 6.80n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli


J Med Chem 61: 10910-10921 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1/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-/s2
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n/an/an/a 8.30n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli


J Med Chem 61: 10910-10921 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sterol 14-alpha demethylase (CYP51)


(Trypanosoma cruzi)
BDBM50465949
PNG
(CHEMBL4276822)
Show SMILES Fc1ccc(cc1)-c1cc(F)c([C@H](Cn2ccnc2)NC(=O)c2ccc(cc2)-c2nnc(o2)-c2ccccc2)c(F)c1
Show InChI InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/t28-/m0/s1
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n/an/an/a 8.40n/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Binding affinity to Trypanosoma cruzi Y CYP51A expressed in Escherichia coli


J Med Chem 61: 10910-10921 (2018)

More data for this
Ligand-Target Pair
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