UCSF

ZINC01758360

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 21 No

Popular Name: N-(4-nitrobenzoyl)glutamic acid N-(4-nitrobenzoyl)glutamic acid

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CAS Numbers: 6758-40-3 , 85646-44-2 , [6758-40-3]

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) -1.35 -0.15 -107.16 1 9 -2 155 294.219 7 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 111 - 118 Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
GSHR-1-E Glutathione Reductase (cluster #1 Of 3), Eukaryotic Eukaryotes 344 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GSHR_HUMAN P00390 Glutathione Reductase, Human 211 0.45 Binding ≤ 1μM
GSHR_HUMAN P00390 Glutathione Reductase, Human 211 0.45 Binding ≤ 10μM

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

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