Ligand profile

ZINC113749253

Virtual-screening candidate from ZINC.

Bound to: KP13_04575 — Putative metabolite transport protein

Via homolog UniProt O15245 Formula C₂₆H₂₄N₄O₄
Tanimoto 0.84
Mol. weight 456.50 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC113749253
UniProt (similar protein)
O15245
Tanimoto
0.841
Target protein
KP13_04575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.50 Da
LogP (Crippen) 4.65
H-bond donors 2
H-bond acceptors 7
TPSA 103.59 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.15
Formula C₂₆H₂₄N₄O₄

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 103.6
  • −1 ≤ LogP ≤ 5 4.65
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 456.5
  • LogP ≤ 5 4.65
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 103.6
PAINS Alert

Matches PAINS filter: imine_one_fives(89). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cccc(-c2cccc(N/N=C3\C(=O)N(c4ccc(C)c(C)c4)N=C3C)c2O)c1
InChI 
InChI=1S/C26H24N4O4/c1-15-11-12-20(13-16(15)2)30-25(32)23(17(3)29-30)28-27-22-10-6-9-21(24(22)31)18-7-5-8-19(14-18)26(33)34-4/h5-14,27,31H,1-4H3/b28-23-
InChIKey 
GFBMVYONHLIMFU-NFFVHWSESA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL461101
Homolog
O15245

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_04575.

ChEMBL 23

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)