UCSF

ZINC36152968

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2009 42 No

Popular Name: (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethyl-amino]butyl]-9a,11a (1S,3aS,3bR,5aR,9aR,9bR,11aS)-N-…

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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) 4.58 6.72 -59.32 3 9 -1 130 574.746 8 ↓
Lo Low (pH 4.5-6) 4.58 5.99 -22.01 4 9 0 127 575.754 8 ↓

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 500 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 500 0.21 Binding ≤ 1μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 500 0.21 Binding ≤ 10μM

Rings

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