UCSF

ZINC00877569

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 27th, 2004 32 No

Popular Name: N-[3-({6-nitro-1,3-benzothiazol-2-yl}amino)-3-oxo-1-phenylpropyl]benzamide N-[3-({6-nitro-1,3-benzothiazol-…

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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) 3.38 11.87 -22.91 2 8 0 117 446.488 7 ↓
Hi High (pH 8-9.5) 3.56 10.66 -42.03 1 8 -1 123 445.48 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIS1-1-B ATP Phosphoribosyltransferase (cluster #1 Of 1), Bacterial Bacteria 6000 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HIS1_MYCTU P60759 ATP Phosphoribosyltransferase, Myctu 2000 0.25 Binding ≤ 10μM

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

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