Ligand profile

CHEMBL4641908

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₂H₂₄N₆O₇
pchembl 7.88 ~13.2 nM
Mol. weight 484.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4641908
UniProt (similar protein)
P22102
pchembl
7.880 (~13.2 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.47 Da
LogP (Crippen) 0.48
H-bond donors 6
H-bond acceptors 7
TPSA 211.57 Ų
Rotatable bonds 12
Aromatic rings 3 / 3
Heavy atoms 35
Fraction sp³ C 0.27
Formula C₂₂H₂₄N₆O₇

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 0.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 484.5
  • LogP ≤ 5 0.48
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • 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)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChI 
InChI=1S/C22H24N6O7/c23-22-26-18-15(20(33)27-22)10-13(24-18)2-1-9-28(11-29)14-5-3-12(4-6-14)19(32)25-16(21(34)35)7-8-17(30)31/h3-6,10-11,16H,1-2,7-9H2,(H,25,32)(H,30,31)(H,34,35)(H4,23,24,26,27,33)/t16-/m0/s1
InChIKey 
XHCLXLDADAMXOZ-INIZCTEOSA-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)