UCSF

ZINC19893370

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 12th, 2008 28 No

Popular Name: SANT-1 SANT-1

Find On: PubMed — Wikipedia — Google

CAS Number: 304909-07-7

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) 3.16 10.49 -9.82 0 5 0 37 373.504 5 ↓

Vendor Notes

Note Type Comments Provided By
Target Smoothened Selleck Chemicals

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 20 0.38 Binding ≤ 10μM
SMO-1-E Smoothened Homolog (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.42 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 25 0.38 Binding ≤ 1μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 20 0.38 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 25 0.38 Binding ≤ 10μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 20 0.38 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% )