Ligand profile

KEU

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

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog PDB 1njs UniProt P22102 Formula C₂₂H₃₀F₃N₅O₈
Mol. weight 549.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KEU
PDB
1njs
UniProt (similar protein)
P22102
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 549.50 Da
LogP (Crippen) -0.91
H-bond donors 9
H-bond acceptors 9
TPSA 237.33 Ų
Rotatable bonds 12
Aromatic rings 1 / 2
Heavy atoms 38
Fraction sp³ C 0.55
Formula C₂₂H₃₀F₃N₅O₈

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 237.3
  • −1 ≤ LogP ≤ 5 -0.91
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 549.5
  • LogP ≤ 5 -0.91
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 237.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1[C@@H](CCCC2C(NC(NC2=O)N)N)C(C(F)(F)F)(O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI 
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12?,13-,14+,16?,20?/m1/s1
InChIKey 
KOLDLUFBEMUZIM-RFGSCJFNSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00551

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_03811.

PDB 22

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

Ligand PDB entry

ChEMBL 74

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)