UCSF

ZINC01393434

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 29 Yes

Popular Name: DNC009731 DNC009731

Find On: PubMed — Wikipedia — Google

CAS Number: 320418-04-0

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) 5.75 -1.88 -11.24 0 4 0 32 380.495 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 164 - 166 KeyOrganics

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 4237 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_MOUSE P56726 Smoothened Homolog, Mouse 414 0.31 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 4237 0.26 Binding ≤ 10μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 1095 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)

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

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