Ligand profile

6NI

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: HT085_RS00010 — DNA polymerase III subunit beta

Via homolog PDB 4n96 UniProt P0A988 Formula C₇H₅N₃O₂
Mol. weight 163.14 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6NI
PDB
4n96
UniProt (similar protein)
P0A988
Target protein
HT085_RS00010

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 163.14 Da
LogP (Crippen) 1.47
H-bond donors 1
H-bond acceptors 3
TPSA 71.82 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₇H₅N₃O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 71.8
  • −1 ≤ LogP ≤ 5 1.47
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 163.1
  • LogP ≤ 5 1.47
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 71.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2cn[nH]c2cc1[N+](=O)[O-]
InChI 
InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
InChIKey 
ORZRMRUXSPNQQL-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02767' 'PF02768

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00010.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)