UCSF

ZINC33359324

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 3rd, 2009 37 Yes

Popular Name: 3-methyl-N-[(2S)-2-[(4-methylthiazol-2-yl)methylamino]indan-5-yl]-2-[4-(trifluoromethyl)phenyl]benza 3-methyl-N-[(2S)-2-[(4-methylthi…

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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) 6.07 12.96 -15.02 2 4 0 54 521.608 7 ↓
Lo Low (pH 4.5-6) 6.07 14.25 -50.62 3 4 1 59 522.616 7 ↓

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 7 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SMO_HUMAN Q99835 Smoothened Homolog, Human 7 0.31 Binding ≤ 1μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 4 0.32 Binding ≤ 1μM
SMO_HUMAN Q99835 Smoothened Homolog, Human 7 0.31 Binding ≤ 10μM
SMO_MOUSE P56726 Smoothened Homolog, Mouse 4 0.32 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.