UCSF

ZINC28112961

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 24th, 2009 23 Yes

Popular Name: 3-[(E)-2-(3,4,5-trimethoxyphenyl)vinyl]-1H-indole 3-[(E)-2-(3,4,5-trimethoxyphenyl…

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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) 4.10 8.63 -13.53 1 4 0 43 309.365 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 3230 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 3230 0.33 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3230 0.33 Functional ≤ 10μM
Z80485-3-O SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other Other 3230 0.33 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 3230 0.33 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 3230 0.33 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 3230 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3230 0.33 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 3230 0.33 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 3230 0.33 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 3230 0.33 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3230 0.33 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 3230 0.33 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 3230 0.33 Functional ≤ 10μM

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