UCSF

ZINC22884708

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 22nd, 2008 25 Yes

Popular Name: 7-[(4-benzylpiperazin-1-yl)methyl]quinolin-8-ol 7-[(4-benzylpiperazin-1-yl)methy…

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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) 2.72 5 -7.86 1 4 0 40 333.435 4 ↓
Hi High (pH 8-9.5) 2.72 5.55 -50.9 0 4 -1 42 332.427 4 ↓
Mid Mid (pH 6-8) 2.72 7.96 -30.4 1 4 0 44 333.435 4 ↓
Mid Mid (pH 6-8) 2.72 7.38 -39.28 2 4 1 41 334.443 4 ↓
Mid Mid (pH 6-8) 2.72 7.41 -34.19 2 4 1 41 334.443 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1599.55803 0.32 Functional ≤ 10μM

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

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