UCSF

ZINC01686158

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 15 No

Popular Name: (6R)-(+)-Goniothalamin; 2H-Pyran-2-one, 5,6-dihydro-6-(2-phenylethenyl)-, (S-(E))-; 2H-Pyran-2-one, 5,6-dihydro-6-styryl-, (5S)-(+)-; CCRIS 9005; Goniothalamin; Goniothalamine; LS-127438 (6R)-(+)-Goniothalamin; 2H-Pyran…

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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) 3.16 8.23 -10.22 0 2 0 26 200.237 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 3500 0.51 Functional ≤ 10μM
Z80224-12-O MCF7 (Breast Carcinoma Cells) (cluster #12 Of 14), Other Other 4500 0.50 Functional ≤ 10μM
Z80362-4-O P388 (Lymphoma Cells) (cluster #4 Of 8), Other Other 3800 0.51 Functional ≤ 10μM
Z80390-8-O PC-3 (Prostate Carcinoma Cells) (cluster #8 Of 10), Other Other 4000 0.50 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 9100 0.47 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 1600 0.54 Functional ≤ 10μM
Z81020-2-O HepG2 (Hepatoblastoma Cells) (cluster #2 Of 8), Other Other 2400 0.52 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 3000 0.52 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 5400 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 9100 0.47 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 2400 0.52 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 3000 0.52 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3500 0.51 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5400 0.49 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 3800 0.51 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 4000 0.50 Functional ≤ 10μM

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