Ligand profile

ZINC35276944

Virtual-screening candidate from ZINC.

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog UniProt O43175 Formula C₁₅H₁₇N₃O₂
Tanimoto 0.73
Mol. weight 271.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35276944
UniProt (similar protein)
O43175
Tanimoto
0.727
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 271.32 Da
LogP (Crippen) 1.99
H-bond donors 1
H-bond acceptors 4
TPSA 56.15 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.33
Formula C₁₅H₁₇N₃O₂

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 56.1
  • −1 ≤ LogP ≤ 5 1.99
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 271.3
  • LogP ≤ 5 1.99
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 56.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2cc(C(=O)NC3CC3)n(C)n2)cc1
InChI 
InChI=1S/C15H17N3O2/c1-18-14(15(19)16-11-5-6-11)9-13(17-18)10-3-7-12(20-2)8-4-10/h3-4,7-9,11H,5-6H2,1-2H3,(H,16,19)
InChIKey 
FHQXZJFYPFMTDD-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)