Ligand profile

UDA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01121 — UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Via homolog PDB 1q3g UniProt P33038 Formula C₂₀H₃₂N₃O₂₃P₃
Mol. weight 775.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
UDA
PDB
1q3g
UniProt (similar protein)
P33038
Target protein
KP13_01121

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 775.40 Da
LogP (Crippen) -4.72
H-bond donors 11
H-bond acceptors 19
TPSA 398.92 Ų
Rotatable bonds 15
Aromatic rings 1 / 3
Heavy atoms 49
Fraction sp³ C 0.70
Formula C₂₀H₃₂N₃O₂₃P₃

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 398.9
  • −1 ≤ LogP ≤ 5 -4.72
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 775.4
  • LogP ≤ 5 -4.72
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 398.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O[C@](C)(C(=O)O)OP(=O)(O)O
InChI 
InChI=1S/C20H32N3O23P3/c1-7(25)21-11-15(43-20(2,18(30)31)45-47(33,34)35)13(28)8(5-24)42-17(11)44-49(38,39)46-48(36,37)40-6-9-12(27)14(29)16(41-9)23-4-3-10(26)22-19(23)32/h3-4,8-9,11-17,24,27-29H,5-6H2,1-2H3,(H,21,25)(H,30,31)(H,36,37)(H,38,39)(H,22,26,32)(H2,33,34,35)/t8-,9-,11-,12-,13-,14-,15-,16-,17-,20+/m1/s1
InChIKey 
NLBIPGBVVPCESQ-BVDGEXFOSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00275

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_01121.

PDB 17

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

Ligand PDB entry

ChEMBL 6

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)