UCSF

ZINC08660419

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 11th, 2007 32 No

Popular Name: MI MI

Find On: PubMed — Wikipedia — Google

CAS Numbers: 84371-65-3 , [84371-65-3]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.60 1.26 -10.46 1 3 0 40 429.604 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 89 0.31 Binding ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 5), Eukaryotic Eukaryotes 5000 0.23 Binding ≤ 10μM
ESR2-2-E Estrogen Receptor Beta (cluster #2 Of 4), Eukaryotic Eukaryotes 2876 0.24 Binding ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 410 0.28 Binding ≤ 10μM
MCR-1-E Mineralocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 640 0.27 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.37 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 8 0.35 Functional ≤ 10μM
ESR1-2-E Estrogen Receptor Alpha (cluster #2 Of 3), Eukaryotic Eukaryotes 2244 0.25 Functional ≤ 10μM
ESR2-1-E Estrogen Receptor Beta (cluster #1 Of 2), Eukaryotic Eukaryotes 812 0.27 Functional ≤ 10μM
GCR-2-E Glucocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 2 0.38 Functional ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1155 0.26 Functional ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.37 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 4700 0.23 ADME/T ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 6310 0.23 Functional ≤ 10μM
Z80110-2-O CV-1 (Kidney Cells) (cluster #2 Of 2), Other Other 10 0.35 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 0 0.00 Functional ≤ 10μM
Z80951-1-O NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other Other 2 0.38 Functional ≤ 10μM
VP16-1-V Alpha Trans-inducing Protein (VP16) (cluster #1 Of 1), Viral Viruses 1 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 0.65 0.40 Binding ≤ 1μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 1.4 0.39 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.1 0.44 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 590 0.27 Binding ≤ 1μM
PRGR_RAT Q63449 Progesterone Receptor, Rat 3.5 0.37 Binding ≤ 1μM
PRGR_CHICK P07812 Progesterone Receptor, Chick 0.7 0.40 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.1 0.44 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.65 0.40 Binding ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 5000 0.23 Binding ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2876 0.24 Binding ≤ 10μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 1.4 0.39 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.1 0.44 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 590 0.27 Binding ≤ 10μM
PRGR_CHICK P07812 Progesterone Receptor, Chick 0.7 0.40 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.1 0.44 Binding ≤ 10μM
PRGR_RAT Q63449 Progesterone Receptor, Rat 3.5 0.37 Binding ≤ 10μM
VP16_HHV11 P06492 Alpha Trans-inducing Protein (VP16), Hhv11 0.7 0.40 Functional ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 1 0.39 Functional ≤ 10μM
Z80110 Z80110 CV-1 (Kidney Cells) 10 0.35 Functional ≤ 10μM
ESR1_HUMAN P03372 Estrogen Receptor Alpha, Human 2244 0.25 Functional ≤ 10μM
ESR2_HUMAN Q92731 Estrogen Receptor Beta, Human 2244 0.25 Functional ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 0.44 0.41 Functional ≤ 10μM
GCR_MOUSE P06537 Glucocorticoid Receptor, Mouse 2.2 0.38 Functional ≤ 10μM
GCR_RAT P06536 Glucocorticoid Receptor, Rat 270 0.29 Functional ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 1155 0.26 Functional ≤ 10μM
Z80951 Z80951 NIH3T3 (Fibroblasts) 2.2 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.22 Functional ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 0.1 0.44 Functional ≤ 10μM
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 0.1 0.44 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 4700 0.23 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Aflatoxin activation and detoxification
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Circadian Clock
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4
Xenobiotics

Analogs ( Draw Identity 99% 90% 80% 70% )