BDBM50127138 2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one::CHEMBL22587::ITRACONAZOLE::Itrizole (TN)::Oriconazole::Sporanox (TN)

SMILES CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O

InChI Key InChIKey=VHVPQPYKVGDNFY-ZPGVKDDISA-N

Data  22 IC50  3 Kd

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 25 hits for monomerid = 50127138   

TargetSteroid C26-monooxygenase(Mycobacterium tuberculosis)
Manchester Interdisciplinary Biocentre

LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataKd:  3.02E+4nMAssay 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...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCruzipain(Trypanosoma cruzi)
University Of California San Francisco

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50: >2.00E+5nMAssay Description:Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in presence of 0.01% Triton X-100More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetSterol 14-alpha demethylase cyp51A(Neosartorya fumigata (strain ATCC MYA-4609 / Af293...)
Swansea University

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataKd:  1.01E+3nMAssay Description:Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme A expressed in Escherichia coliMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetLanosterol 14a-demethylase(Neosartorya fumigata)
Swansea University

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataKd:  31nMAssay Description:Binding affinity to Aspergillus fumigatus AF293 sterol 14-alpha demethylase isoenzyme B expressed in Escherichia coli assessed as tight binding affin...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  700nMAssay Description:Inhibition of human cytochrome P450 3A4More data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank

TargetATP-dependent translocase ABCB1(Mus musculus (Mouse))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  200nMAssay Description:Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  30nMAssay Description:Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCECMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Mus musculus)
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  700nMAssay Description:Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  2.10E+3nMAssay Description:Inhibition of P-glycoprotein, human L-MDR1 expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-C chemokine receptor type 4(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  200nMAssay Description:Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment medi...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVasopressin V2 receptor(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  6.00E+3nMAssay Description:Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution me...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVasopressin V2 receptor(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  1.19E+4nMAssay Description:Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measure...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetVasopressin V2 receptor(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  800nMAssay Description:Inhibition of vasopressin-stimulated vasopressin V2 receptor in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruit...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-X-C chemokine receptor type 1(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  2.08E+4nMAssay Description:Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by bet...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-X-C chemokine receptor type 1(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  5.00E+3nMAssay Description:Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arr...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-X-C chemokine receptor type 1(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  100nMAssay Description:Inhibition of CX3CL1-stimulated CX3CR1 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated lucifera...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-C chemokine receptor type 4(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  1.14E+4nMAssay Description:Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with Tween-80-treated compound solution measured on day 4 by beta a...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-C chemokine receptor type 4(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  7.20E+3nMAssay Description:Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins with centrifuged compound solution measured on day 4 by beta arrest...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetC-C chemokine receptor type 4(Homo sapiens (Human))
University Of North Carolina At Chapel Hill

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  500nMAssay Description:Inhibition of CCL22-stimulated CCR4 in human HTLA cells pre-incubated for 20 mins measured on day 4 by beta arrestin-recruitment mediated luciferase ...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  1.70E+3nMAssay Description:TP_TRANSPORTER: inhibition of Daunorubucin transport in G185 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  2.40E+3nMAssay Description:TP_TRANSPORTER: inhibition of LDS-751 efflux in NIH-3T3-G185 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetLanosterol 14-alpha demethylase(Homo sapiens (Human))
Act

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  3.60E+3nMAssay Description:Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assayMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetATP-dependent translocase ABCB1(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  2.10E+3nMAssay Description:TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cellsMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCruzipain(Trypanosoma cruzi)
University Of California San Francisco

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  3.00E+3nMAssay Description:Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetCytochrome P450 3A4(Homo sapiens (Human))
F. Hoffmann-La Roche

Curated by ChEMBL
LigandPNGBDBM50127138(2-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlor...)
Affinity DataIC50:  70nMAssay Description:Inhibition of CYP3A4 in human hepatocytes using testosterone as substrate by HPLC/MS/MS methodMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMedDrugBank