Ligand profile

ZINC90487574

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q9K9G5 Formula C₁₃H₁₅ClN₄
Tanimoto 0.55
Mol. weight 262.74 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90487574
UniProt (similar protein)
Q9K9G5
Tanimoto
0.548
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.74 Da
LogP (Crippen) 2.31
H-bond donors 2
H-bond acceptors 4
TPSA 63.83 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.23
Formula C₁₃H₁₅ClN₄

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 63.8
  • −1 ≤ LogP ≤ 5 2.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.7
  • LogP ≤ 5 2.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 63.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ncc(CNCc2ccc(Cl)cc2)c(N)n1
InChI 
InChI=1S/C13H15ClN4/c1-9-17-8-11(13(15)18-9)7-16-6-10-2-4-12(14)5-3-10/h2-5,8,16H,6-7H2,1H3,(H2,15,17,18)
InChIKey 
GKFRMOUSJUBOID-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
NFM
Homolog
Q9K9G5

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05468.

PDB 2

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

Ligand PDB entry

ZINC 34

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

Compound Similarity (Tanimoto)