Ligand profile

ZINC8101134

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00295 — MarR family adhesin repressor NadR

Via homolog UniProt Q6GEG9 Formula C₁₈H₃₆N₄O₁₁
Tanimoto 1.00
Mol. weight 484.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8101134
UniProt (similar protein)
Q6GEG9
Tanimoto
1.000
Target protein
HT085_RS00295

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.50 Da
LogP (Crippen) -7.29
H-bond donors 11
H-bond acceptors 15
TPSA 282.61 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 33
Fraction sp³ C 1.00
Formula C₁₈H₃₆N₄O₁₁

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 282.6
  • −1 ≤ LogP ≤ 5 -7.29
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 484.5
  • LogP ≤ 5 -7.29
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 282.6
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](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9+,10+,11+,12+,13+,14-,15+,16+,17+,18+/m0/s1
InChIKey 
SBUJHOSQTJFQJX-BLAZABNISA-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)