UCSF

ZINC13797057

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 21 Yes

Popular Name: 4-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[f]isoquinoline 4-(4-methylpiperazin-1-yl)-5,6-d…

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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) 2.88 11.38 -91.91 2 3 2 22 281.403 1 ↓
Mid Mid (pH 6-8) 2.88 9.91 -37.6 1 3 1 21 280.395 1 ↓
Mid Mid (pH 6-8) 2.88 7.44 -5.68 0 3 0 19 279.387 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 16 0.52 Binding ≤ 10μM
Z80334-1-O NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other Other 7 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 16 0.52 Binding ≤ 1μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 16 0.52 Binding ≤ 1μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 16 0.52 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 16 0.52 Binding ≤ 10μM
Z80334 Z80334 NG108-15 (Neuroblastoma-glioma Hybrid Cells) 7 0.54 Functional ≤ 10μM

Rings

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

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