UCSF

ZINC00851723

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 26th, 2004 22 Yes

Popular Name: (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE (3S)-N-(3-BROMOPHENYL)-1-CYCLOHE…

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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) 3.66 -1.62 -11.11 1 4 0 49 365.271 3 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 5.39e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
INHA-2-B Enoyl-[acyl-carrier-protein] Reductase (cluster #2 Of 4), Bacterial Bacteria 890 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
INHA_MYCTU P0A5Y6 Enoyl-[acyl-carrier-protein] Reductase, Myctu 890 0.39 Binding ≤ 1μM
INHA_MYCTU P0A5Y6 Enoyl-[acyl-carrier-protein] Reductase, Myctu 890 0.39 Binding ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.