Ligand profile

CHEMBL3085263

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₃H₂₈N₄O₆
pchembl 6.83 ~147.9 nM
Mol. weight 456.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3085263
UniProt (similar protein)
Q64737
pchembl
6.830 (~147.9 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.50 Da
LogP (Crippen) 2.02
H-bond donors 6
H-bond acceptors 7
TPSA 174.87 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.39
Formula C₂₃H₂₈N₄O₆

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 174.9
  • −1 ≤ LogP ≤ 5 2.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 456.5
  • LogP ≤ 5 2.02
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 174.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1cc2c(c(O)n1)CC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CCN2
InChI 
InChI=1S/C23H28N4O6/c24-19-12-18-16(22(31)27-19)11-14(9-10-25-18)2-1-13-3-5-15(6-4-13)21(30)26-17(23(32)33)7-8-20(28)29/h3-6,12,14,17,25H,1-2,7-11H2,(H,26,30)(H,28,29)(H,32,33)(H3,24,27,31)/t14?,17-/m0/s1
InChIKey 
OYZJAEQJHDLZOE-JRZJBTRGSA-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)