Ligand profile

ZINC8101192

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00295 — MarR family adhesin repressor NadR

Via homolog UniProt Q6GEG9 Formula C₁₈H₃₇N₅O₉
Tanimoto 0.77
Mol. weight 467.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8101192
UniProt (similar protein)
Q6GEG9
Tanimoto
0.773
Target protein
HT085_RS00295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 467.52 Da
LogP (Crippen) -6.30
H-bond donors 10
H-bond acceptors 14
TPSA 268.17 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₁₈H₃₇N₅O₉

Drug-likeness

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

Permeability proxy Check

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 268.2
  • −1 ≤ LogP ≤ 5 -6.30
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 467.5
  • LogP ≤ 5 -6.30
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 268.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](N)[C@H]3O)[C@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O
InChI 
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6-,7-,8+,9+,10+,11-,12-,13-,14+,15+,16-,17-,18-/m1/s1
InChIKey 
NLVFBUXFDBBNBW-AJDYKNDBSA-N

Provenance

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

Method
LigQ nearest_k
Query
KAN
Homolog
Q6GEG9

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)