UCSF

ZINC36330534

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 38 Yes

Popular Name: 3-[(3S)-3-methyl-1-piperidyl]-N-[6-[3-[(3S)-3-methyl-1-piperidyl]propanoylamino]acridin-3-yl]propana 3-[(3S)-3-methyl-1-piperidyl]-N-…

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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) 4.37 14.02 -91.54 4 7 2 80 517.718 8 ↓
Lo Low (pH 4.5-6) 4.37 14.4 -143.14 5 7 3 81 518.726 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-1-E Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic Eukaryotes 4400 0.20 Binding ≤ 10μM
Z80493-3-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #3 Of 6), Other Other 2850 0.20 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 2200 0.21 Functional ≤ 10μM
Z81034-6-O A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other Other 2100 0.21 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TERT_HUMAN O14746 Telomerase Reverse Transcriptase, Human 4400 0.20 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 2100 0.21 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 2200 0.21 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 2850 0.20 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
formation of the beta-catenin:TCF transactivating complex
Telomere Extension By Telomerase

Rings

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