UCSF

ZINC66066357

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 18th, 2011 24 Yes

Popular Name: 3-[(R)-(4-methoxyphenyl)-phenyl-methyl]-1H-indole 3-[(R)-(4-methoxyphenyl)-phenyl-…

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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) 5.30 11.11 -7.98 1 2 0 25 313.4 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-3-E Androgen Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 69 0.42 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.43 Binding ≤ 10μM
MCR-2-E Mineralocorticoid Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 87 0.41 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 478 0.37 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3720 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 68.9 0.42 Binding ≤ 1μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 50.2 0.43 Binding ≤ 1μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 86.8 0.41 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 478 0.37 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 68.9 0.42 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 50.2 0.43 Binding ≤ 10μM
MCR_HUMAN P08235 Mineralocorticoid Receptor, Human 86.8 0.41 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 478 0.37 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 3720 0.32 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
BMAL1:CLOCK,NPAS2 activates circadian gene expression
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

Rings

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

No pre-computed analogs available. Try a structural similarity search.