UCSF

ZINC43171710

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 8th, 2010 27 Yes

Popular Name: (7-hydroxy-6-methoxy-2-methyl-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone (7-hydroxy-6-methoxy-2-methyl-be…

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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) 3.04 5.12 -14.92 1 7 0 87 372.373 6 ↓
Hi High (pH 8-9.5) 3.04 6.04 -56.69 0 7 -1 90 371.365 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2 0.45 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 19 0.40 Functional ≤ 10μM
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 6 0.43 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 0 0.00 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 0 0.00 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 2 0.45 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 1 0.47 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 1 0.47 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 0 0.00 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 25 0.39 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80640 Z80640 786-0 (Renal Carcinoma Cells) 0.39 0.49 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 0.1 0.52 Functional ≤ 10μM
Z103203 Z103203 A375 1.5 0.46 Functional ≤ 10μM
Z103205 Z103205 A431 18.6 0.40 Functional ≤ 10μM
Z103208 Z103208 AU565 5.8 0.43 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 0.36 0.49 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 0.31 0.49 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 0.24 0.50 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 2.4 0.45 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 0.63 0.48 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 0.59 0.48 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.