Ligand profile

CHEMBL379094

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₂H₂₄F₃N₅O₇
pchembl 7.52 ~30.2 nM
Mol. weight 527.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL379094
UniProt (similar protein)
P22102
pchembl
7.520 (~30.2 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 527.46 Da
LogP (Crippen) 1.63
H-bond donors 6
H-bond acceptors 9
TPSA 218.82 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 37
Fraction sp³ C 0.36
Formula C₂₂H₂₄F₃N₅O₇

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 218.8
  • −1 ≤ LogP ≤ 5 1.63
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 527.5
  • LogP ≤ 5 1.63
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 218.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChI 
InChI=1S/C22H24F3N5O7/c23-22(24,25)16(33)12(2-1-3-13-17(26)29-21(27)30-19(13)35)10-4-6-11(7-5-10)18(34)28-14(20(36)37)8-9-15(31)32/h4-7,12,14H,1-3,8-9H2,(H,28,34)(H,31,32)(H,36,37)(H5,26,27,29,30,35)
InChIKey 
GMLVQBYTPQKEQF-UHFFFAOYSA-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
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)