UCSF

ZINC13415041

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 19th, 2008 21 No

Popular Name: 5-bromo-2-[[(1S,3R)-3-bromo-2,2-dimethyl-6-methylene-cyclohexyl]methyl]-4-methoxy-phenol 5-bromo-2-[[(1S,3R)-3-bromo-2,2-…

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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) 6.06 7.47 -4.98 1 2 0 29 418.169 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-1-E Androgen Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 449 0.42 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2465 0.37 Binding ≤ 10μM
GCR-1-E Glucocorticoid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3210 0.37 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 549 0.42 Binding ≤ 10μM
PRGR-1-E Progesterone Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 354 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 449 0.42 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 490 0.42 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 449 0.42 Binding ≤ 10μM
GCR_HUMAN P04150 Glucocorticoid Receptor, Human 2465 0.37 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 490 0.42 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 354 0.43 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.