Ligand profile

CHEMBL279302

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₁H₂₆N₆O₆
pchembl 10.74 ~0.0 nM
Mol. weight 458.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL279302
UniProt (similar protein)
Q64737
pchembl
10.740 (~0.0 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.48 Da
LogP (Crippen) 1.04
H-bond donors 7
H-bond acceptors 9
TPSA 199.79 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.38
Formula C₂₁H₂₆N₆O₆

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 199.8
  • −1 ≤ LogP ≤ 5 1.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 1.04
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 199.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c2c(n1)NCC(CCCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2
InChI 
InChI=1S/C21H26N6O6/c22-21-26-17-16(19(31)27-21)24-13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(30)25-14(20(32)33)8-9-15(28)29/h4-7,13-14,24H,1-3,8-10H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,23,26,27,31)
InChIKey 
SWTBYGDYFNKVAR-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)