UCSF

ZINC66097792

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 28 Yes

Popular Name: 2-chloro-4-[[(1R,2S)-1-[5-(4-cyanophenyl)-1,3,4-oxadiazol-2-yl]-2-hydroxy-propyl]amino]-3-methyl-ben 2-chloro-4-[[(1R,2S)-1-[5-(4-cya…

Find On: PubMed — Wikipedia — Google

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) 3.02 3.7 -16.28 2 7 0 119 393.834 5 ↓

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 7 0.41 Binding ≤ 10μM
PRGR-2-E Progesterone Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 750 0.31 Binding ≤ 10μM
ANDR-1-E Androgen Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_HUMAN P10275 Androgen Receptor, Human 7 0.41 Binding ≤ 1μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 750 0.31 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 7 0.41 Binding ≤ 10μM
PRGR_HUMAN P06401 Progesterone Receptor, Human 750 0.31 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 0.1 0.50 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Nuclear Receptor transcription pathway
Nuclear signaling by ERBB4

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

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