UCSF

ZINC29062439

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 14 Yes

Popular Name: 6-methyl-5H-pyrido[4,3-b]indole 6-methyl-5H-pyrido[4,3-b]indole

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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) 2.77 6 -35.35 2 2 1 30 183.234 0 ↓
Hi High (pH 8-9.5) 2.77 5.55 -7.44 1 2 0 29 182.226 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z100497-1-O Bovine Viral Diarrhea Virus (cluster #1 Of 3), Other Other 1700 0.58 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z100497 Z100497 Bovine Viral Diarrhea Virus 1700 0.58 Functional ≤ 10μM

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