UCSF

ZINC58538132

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 29 Yes

Popular Name: 1-((1-(4-Fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)methyl)-4-(3-methoxyphenyl)piperazine 1-((1-(4-Fluorophenyl)-3,5-dimet…

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CAS Number: 1245469-28-6

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) 3.62 9.34 -9.33 0 5 0 34 394.494 5 ↓
Mid Mid (pH 6-8) 3.62 11.55 -48.47 1 5 1 35 395.502 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 823 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 20 0.37 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 20 0.37 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)

Rings

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

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