UCSF

ZINC26574461

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 21 Yes

Popular Name: (3-aminophenyl)-(3,4,5-trimethoxyphenyl)methanone (3-aminophenyl)-(3,4,5-trimethox…

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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) 2.08 4.76 -11.57 2 5 0 71 287.315 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 409 0.43 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 4801 0.35 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 4224 0.36 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 702 0.41 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 4151 0.36 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 5569 0.35 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 405 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 409 0.43 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 4801 0.35 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 4224 0.36 Functional ≤ 10μM
Z80900 Z80900 HA22T Cell Line 5569 0.35 Functional ≤ 10μM
Z80967 Z80967 Hone-1 Cell Line 405 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 702 0.41 Functional ≤ 10μM
Z80255 Z80255 MES-SA/DxS (Uterine Sarcoma Cells) 2676 0.37 Functional ≤ 10μM

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