Ligand profile

ZINC1237662

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00295 — MarR family adhesin repressor NadR

Via homolog UniProt C5CSP2 Formula C₆H₃Cl₃N₂O₂
Tanimoto 1.00
Mol. weight 241.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1237662
UniProt (similar protein)
C5CSP2
Tanimoto
1.000
Target protein
HT085_RS00295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 241.46 Da
LogP (Crippen) 2.32
H-bond donors 2
H-bond acceptors 3
TPSA 76.21 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 13
Fraction sp³ C 0.00
Formula C₆H₃Cl₃N₂O₂

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 76.2
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 241.5
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 76.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChI 
InChI=1S/C6H3Cl3N2O2/c7-1-3(10)2(8)5(9)11-4(1)6(12)13/h(H2,10,11)(H,12,13)
InChIKey 
NQQVFXUMIDALNH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
WOM
Homolog
C5CSP2

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_RS00295.

PDB 13

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)