UCSF

ZINC36330543

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 26th, 2009 44 No

Popular Name: 3-[(2S)-2-(hydroxymethyl)-1-methyl-piperidin-1-ium-1-yl]-N-[4-[3-[(2R)-2-(hydroxymethyl)-1-methyl-pi 3-[(2S)-2-(hydroxymethyl)-1-meth…

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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) -4.64 10.54 -82.71 4 10 2 133 606.764 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TERT-2-E Telomerase Reverse Transcriptase (cluster #2 Of 2), Eukaryotic Eukaryotes 9400 0.16 Binding ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 1500 0.19 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 540 0.20 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 380 0.20 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TERT_HUMAN O14746 Telomerase Reverse Transcriptase, Human 9400 0.16 Binding ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 380 0.20 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 540 0.20 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1500 0.19 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% )

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