Ligand profile

ZINC37632580

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00295 — MarR family adhesin repressor NadR

Via homolog UniProt C5CSP2 Formula C₁₅H₁₉NO₂
Tanimoto 0.91
Mol. weight 245.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC37632580
UniProt (similar protein)
C5CSP2
Tanimoto
0.909
Target protein
HT085_RS00295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.32 Da
LogP (Crippen) 3.75
H-bond donors 2
H-bond acceptors 1
TPSA 53.09 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.40
Formula C₁₅H₁₉NO₂

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 53.1
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.3
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCc1c[nH]c2ccccc12
InChI 
InChI=1S/C15H19NO2/c17-15(18)10-4-2-1-3-7-12-11-16-14-9-6-5-8-13(12)14/h5-6,8-9,11,16H,1-4,7,10H2,(H,17,18)
InChIKey 
YKXJWCCJWVPDCC-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
3IB
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)