Binder profile

ZINC5188799

Virtual-screening candidate from ZINC.

Bound to: PA3151 — imidazole glycerol phosphate synthase subunit HisF

Via homolog UniProt C0W7K4 C18H36N2
Tanimoto 0.63
Mol. weight 280.50 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5188799
UniProt (similar protein)
C0W7K4
Tanimoto
0.630
Target protein
PA3151

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 280.50 Da
LogP (Crippen) 4.39
H-bond donors 2
H-bond acceptors 2
TPSA 24.06 Ų
Rotatable bonds 9
Aromatic rings 0 / 2
Heavy atoms 20
Fraction sp³ C 1.00
Formula C18H36N2

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.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 280.5
  • LogP ≤ 5 4.39
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 24.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C(CCCNC1CCCCC1)CCNC1CCCCC1
InChI 
InChI=1S/C18H36N2/c1(9-15-19-17-11-5-3-6-12-17)2-10-16-20-18-13-7-4-8-14-18/h17-20H,1-16H2
InChIKey 
HWMMYAWUTCKNKH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CXS
Homolog
C0W7K4

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3151.

PDB 7

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)