Ligand profile

CHEMBL267890

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₃H₂₉N₅O₆
pchembl 8.00 ~10.0 nM
Mol. weight 471.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL267890
UniProt (similar protein)
Q64737
pchembl
8.000 (~10.0 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.51 Da
LogP (Crippen) 1.98
H-bond donors 6
H-bond acceptors 8
TPSA 187.76 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 34
Fraction sp³ C 0.43
Formula C₂₃H₂₉N₅O₆

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 187.8
  • −1 ≤ LogP ≤ 5 1.98
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 471.5
  • LogP ≤ 5 1.98
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 187.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChI 
InChI=1S/C23H29N5O6/c1-2-15-14(11-25-19-18(15)21(32)28-23(24)27-19)8-5-12-3-6-13(7-4-12)20(31)26-16(22(33)34)9-10-17(29)30/h3-4,6-7,14-16H,2,5,8-11H2,1H3,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
InChIKey 
GOKSNIJPDRLOBQ-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)