UCSF

ZINC05732380

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 11th, 2006 16 Yes

Popular Name: 1-(4-methoxyphenyl)-2-pyrrolidin-1-ylimino-ethanone 1-(4-methoxyphenyl)-2-pyrrolidin…

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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) 2.28 2.94 -10.65 0 4 0 52 216.192 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 1300 0.52 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 3550 0.48 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 4230 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 3550 0.48 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 4230 0.47 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1300 0.52 Functional ≤ 10μM

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