UCSF

ZINC66074491

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 25 No

Popular Name: (11R)-5-(4-methylpiperazin-1-yl)-11H-indeno[1,2-c]isoquinolin-11-ol (11R)-5-(4-methylpiperazin-1-yl)…

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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) 3.09 9.25 -43.3 2 4 1 41 332.427 1 ↓
Hi High (pH 8-9.5) 3.09 6.9 -11.66 1 4 0 40 331.419 1 ↓
Mid Mid (pH 6-8) 3.09 7.34 -22.63 2 4 1 41 332.427 1 ↓
Mid Mid (pH 6-8) 3.09 9.68 -89 3 4 2 42 333.435 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 4870 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 4870 0.30 Functional ≤ 10μM

Rings

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

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