UCSF

ZINC04098868

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 30 Yes

Popular Name: Cyclopamine Cyclopamine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 4449-51-8 , [4449-51-8]

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) 5.48 9.61 -44.22 3 3 1 46 412.638 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 99% Matrix Scientific
Target Hedgehog Selleck Chemicals
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US6057091; WO1999052534A1; WO1999063052A2; WO2000041545A2; WO2000074706A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 600 0.29 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 280 0.31 Binding ≤ 1μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 300 0.30 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 280 0.31 Binding ≤ 10μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 1200 0.28 Binding ≤ 10μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 1312 0.27 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
Hedgehog ligand biogenesis
Hh ligand biogenesis disease
Release of Hh-Np from the secreting cell

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