Ligand profile

ZINC2356153429

Virtual-screening candidate from ZINC.

Bound to: KP13_02169 — D-3-phosphoglycerate dehydrogenase

Via homolog UniProt O43175 Formula C₁₈H₂₃N₃O₂
Tanimoto 0.84
Mol. weight 313.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2356153429
UniProt (similar protein)
O43175
Tanimoto
0.837
Target protein
KP13_02169

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.40 Da
LogP (Crippen) 2.77
H-bond donors 1
H-bond acceptors 4
TPSA 56.15 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₈H₂₃N₃O₂

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 2.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 2.77
  • 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 
CO[C@H]1CC[C@H](NC(=O)c2cc(-c3ccccc3)nn2C)CC1
InChI 
InChI=1S/C18H23N3O2/c1-21-17(12-16(20-21)13-6-4-3-5-7-13)18(22)19-14-8-10-15(23-2)11-9-14/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)/t14-,15-
InChIKey 
GOMZSNWYBSPNTN-SHTZXODSSA-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)