UCSF

ZINC58523811

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 8th, 2011 27 Yes

Popular Name: 1-(4-Methoxyphenyl)-4-((5-methyl-1-phenyl-1H-pyrazol-4-yl)methyl)piperazine 1-(4-Methoxyphenyl)-4-((5-methyl…

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CAS Number: 1245469-37-7

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) 3.26 8.94 -9.43 0 5 0 34 362.477 5 ↓
Mid Mid (pH 6-8) 3.26 11.17 -48.13 1 5 1 35 363.485 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 126 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 105 0.36 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 105 0.36 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.