UCSF

ZINC66074489

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 22 No

Popular Name: N-butyl-11H-indeno[1,2-c]isoquinolin-5-amine N-butyl-11H-indeno[1,2-c]isoquin…

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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) 5.44 11.42 -9.83 1 2 0 25 288.394 4 ↓
Lo Low (pH 4.5-6) 5.44 11.74 -24.21 2 2 1 26 289.402 4 ↓

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 4390 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 4390 0.34 Functional ≤ 10μM

Rings

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

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