UCSF

ZINC26973118

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 12th, 2009 42 No

Popular Name: 3-[(2R)-2-(hydroxymethyl)-1-piperidyl]-N-[4-[3-[(2R)-2-(hydroxymethyl)-1-piperidyl]propanoylamino]-9 3-[(2R)-2-(hydroxymethyl)-1-pipe…

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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) 3.06 8.44 -81.23 6 10 2 142 578.71 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 270 0.22 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 64 0.24 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 20 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 20 0.26 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 64 0.24 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 270 0.22 Functional ≤ 10μM

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