UCSF

ZINC26441987

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 6th, 2009 17 Yes

Popular Name: 2-(2-pyridyl)quinolin-4-amine 2-(2-pyridyl)quinolin-4-amine

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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) 2.40 4.95 -11.95 2 3 0 52 221.263 1 ↓
Mid Mid (pH 6-8) 2.40 5.26 -37.01 3 3 1 53 222.271 1 ↓
Mid Mid (pH 6-8) 2.40 5.55 -89.23 4 3 2 54 223.279 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-3-O Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other Other 8560 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 8560 0.42 Functional ≤ 10μM

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

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