UCSF

ZINC05921059

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 18th, 2006 27 No

Popular Name: dimethyl-oxo-N-tert-butyl-BLAHcarboxamide dimethyl-oxo-N-tert-butyl-BLAHca…

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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) 4.02 -1.25 -9.97 2 4 0 58 374.569 2 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0298652A2; EP0298652B1; EP0428366B1; EP0786011B1; EP0922770A2; US5084574; US5116983; WO1996012034A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
S5A1-2-E Steroid 5-alpha-reductase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 6.3 0.43 Binding ≤ 1μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 6.3 0.43 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 6.3 0.43 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 6.3 0.43 Binding ≤ 10μM

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