Ligand profile

CHEMBL4636872

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₁H₂₄N₆O₆
pchembl 9.02 ~1.0 nM
Mol. weight 456.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4636872
UniProt (similar protein)
P22102
pchembl
9.020 (~1.0 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.46 Da
LogP (Crippen) 0.93
H-bond donors 7
H-bond acceptors 7
TPSA 203.29 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 33
Fraction sp³ C 0.29
Formula C₂₁H₂₄N₆O₆

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 203.3
  • −1 ≤ LogP ≤ 5 0.93
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 456.5
  • LogP ≤ 5 0.93
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 203.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2[nH]c(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChI 
InChI=1S/C21H24N6O6/c22-21-26-17-14(19(31)27-21)10-13(24-17)2-1-9-23-12-5-3-11(4-6-12)18(30)25-15(20(32)33)7-8-16(28)29/h3-6,10,15,23H,1-2,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,22,24,26,27,31)/t15-/m0/s1
InChIKey 
HKWBWLAVVVNVRI-HNNXBMFYSA-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)