Ligand profile

ZINC72402839

Virtual-screening candidate from ZINC.

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog UniProt O43175 Formula C₂₃H₂₆N₄O
Tanimoto 0.74
Mol. weight 374.49 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72402839
UniProt (similar protein)
O43175
Tanimoto
0.745
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.49 Da
LogP (Crippen) 3.48
H-bond donors 1
H-bond acceptors 4
TPSA 50.16 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.30
Formula C₂₃H₂₆N₄O

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 50.2
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.5
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc(-c2ccccc2)cc1C(=O)NC1CCN(Cc2ccccc2)CC1
InChI 
InChI=1S/C23H26N4O/c1-26-22(16-21(25-26)19-10-6-3-7-11-19)23(28)24-20-12-14-27(15-13-20)17-18-8-4-2-5-9-18/h2-11,16,20H,12-15,17H2,1H3,(H,24,28)
InChIKey 
KKTLGYCDLJRXNY-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
K4T
Homolog
O43175

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_02169.

PDB 20

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

Ligand PDB entry

ChEMBL 100

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)