Ligand profile

ZINC75158242

Virtual-screening candidate from ZINC.

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog UniProt O43175 Formula C₁₅H₁₆N₄O₂
Tanimoto 0.70
Mol. weight 284.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC75158242
UniProt (similar protein)
O43175
Tanimoto
0.702
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.32 Da
LogP (Crippen) 0.71
H-bond donors 2
H-bond acceptors 4
TPSA 76.02 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.27
Formula C₁₅H₁₆N₄O₂

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 76.0
  • −1 ≤ LogP ≤ 5 0.71
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.3
  • LogP ≤ 5 0.71
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 76.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1nc(-c2ccccc2)cc1C(=O)N[C@@H]1CNC(=O)C1
InChI 
InChI=1S/C15H16N4O2/c1-19-13(15(21)17-11-7-14(20)16-9-11)8-12(18-19)10-5-3-2-4-6-10/h2-6,8,11H,7,9H2,1H3,(H,16,20)(H,17,21)/t11-/m0/s1
InChIKey 
DJXTWWZPPOECEX-NSHDSACASA-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)