UCSF

ZINC03994461

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 31st, 2005 26 Yes

Popular Name: COC(=O)CC[C@H]1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3F)Cl COC(=O)CC[C@H]1C(=O)Nc2ccc(cc2C(…

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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) 2.69 -0.37 -11.9 1 5 0 67 374.799 5 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000069836A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.44 Binding ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 7 0.44 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 7 0.44 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 7 0.44 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 7 0.44 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 7 0.44 Binding ≤ 10μM

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