UCSF

ZINC03965130

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2005 36 No

Popular Name: 16-(fluoromethyl)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-methyl-2-(2-methylthiazol-4-yl)-vinyl]-4 16-(fluoromethyl)-7,11-dihydroxy…

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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) 3.63 -0.52 -18.71 2 7 0 109 525.683 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
Z80002-2-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 0 0.00 Functional ≤ 10μM
Z80003-1-O 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z80004-1-O 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80003 Z80003 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) 0.4 0.37 Binding ≤ 1μM
Z80004 Z80004 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) 0.2 0.38 Binding ≤ 1μM
Z80003 Z80003 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) 0.4 0.37 Binding ≤ 10μM
Z80004 Z80004 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) 0.2 0.38 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 0.2 0.38 Functional ≤ 10μM
Z80003 Z80003 1A9/ptx-10 (Ovarian Adenocarcinoma Cells) 0.4 0.37 Functional ≤ 10μM
Z80004 Z80004 1A9/ptx-22 (Ovarian Adenocarcinoma Cells) 0.2 0.38 Functional ≤ 10μM

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