UCSF

ZINC19908876

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 13th, 2008 22 Yes

Popular Name: N,N-dimethyl-N'-[2-(2-pyridyl)-4-quinolyl]ethane-1,2-diamine N,N-dimethyl-N'-[2-(2-pyridyl)-4…

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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) 2.81 8.11 -48.15 2 4 1 42 293.394 5 ↓
Hi High (pH 8-9.5) 2.81 5.59 -11.01 1 4 0 41 292.386 5 ↓
Lo Low (pH 4.5-6) 2.81 8.44 -99.76 3 4 2 43 294.402 5 ↓

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 1350 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 1350 0.37 Functional ≤ 10μM

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

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