Ligand profile

ZINC1694013

Virtual-screening candidate from ZINC.

Bound to: KP13_05468 — ABC superfamily ATP binding cassette transporter

Via homolog UniProt Q187U0 Formula C₁₂H₁₇N₄O₂S⁺
Tanimoto 0.75
Mol. weight 281.36 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1694013
UniProt (similar protein)
Q187U0
Tanimoto
0.750
Target protein
KP13_05468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.36 Da
LogP (Crippen) 0.31
H-bond donors 2
H-bond acceptors 6
TPSA 85.14 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 19
Fraction sp³ C 0.42
Formula C₁₂H₁₇N₄O₂S⁺

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 85.1
  • −1 ≤ LogP ≤ 5 0.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.4
  • LogP ≤ 5 0.31
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
InChI 
InChI=1S/C12H17N4O2S/c1-8-10(3-4-17)19-7-16(8)6-9-5-14-12(18-2)15-11(9)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
InChIKey 
PFXYNSBYDNQBII-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
VIB
Homolog
Q187U0

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)