UCSF

ZINC40972423

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 19 Yes

Popular Name: N-butyl-5-methyl-pyrido[4,3-b]indol-1-amine N-butyl-5-methyl-pyrido[4,3-b]in…

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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) 3.86 9.3 -29.45 2 3 1 31 254.357 4 ↓
Hi High (pH 8-9.5) 3.86 8.92 -7.75 1 3 0 30 253.349 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q533H1-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 631 0.46 Binding ≤ 10μM
UR2R-1-E Urotensin II Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.54 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 50.1187234 0.54 Binding ≤ 1μM
Q533H1_FELCA Q533H1 Urotensin II Receptor, Felca 630.957344 0.46 Binding ≤ 1μM
UR2R_HUMAN Q9UKP6 Urotensin II Receptor, Human 50.1187234 0.54 Binding ≤ 10μM
Q533H1_FELCA Q533H1 Urotensin II Receptor, Felca 630.957344 0.46 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Peptide ligand-binding receptors

Rings

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

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