Ligand profile

CHEMBL4638232

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₃H₂₃F₃N₆O₇
pchembl 8.27 ~5.4 nM
Mol. weight 552.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4638232
UniProt (similar protein)
P22102
pchembl
8.270 (~5.4 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 552.47 Da
LogP (Crippen) 1.41
H-bond donors 6
H-bond acceptors 7
TPSA 211.57 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 39
Fraction sp³ C 0.30
Formula C₂₃H₂₃F₃N₆O₇

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 211.6
  • −1 ≤ LogP ≤ 5 1.41
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 552.5
  • LogP ≤ 5 1.41
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 211.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2[nH]c(CCCN(C(=O)C(F)(F)F)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChI 
InChI=1S/C23H23F3N6O7/c24-23(25,26)21(39)32(9-1-2-12-10-14-17(28-12)30-22(27)31-19(14)36)13-5-3-11(4-6-13)18(35)29-15(20(37)38)7-8-16(33)34/h3-6,10,15H,1-2,7-9H2,(H,29,35)(H,33,34)(H,37,38)(H4,27,28,30,31,36)/t15-/m0/s1
InChIKey 
WNMJNDYPFZLFMO-HNNXBMFYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Curation
pdb_similarity_tanimoto
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 23

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

Ligand PDB entry

ChEMBL 73

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)