UCSF

ZINC27107060

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 13th, 2009 19 Yes

Popular Name: 4-[(Z)-2-(3,5-dimethoxyphenyl)vinyl]aniline 4-[(Z)-2-(3,5-dimethoxyphenyl)vi…

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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) 3.61 5.5 -7.83 2 3 0 44 255.317 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80054-4-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 2610 0.41 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 8000 0.38 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3630 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 2610 0.41 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 2500 0.41 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3630 0.40 Functional ≤ 10μM

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