Ligand profile

CHEMBL451819

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₁H₂₅N₅O₇
pchembl 7.85 ~14.1 nM
Mol. weight 459.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL451819
UniProt (similar protein)
P22102
pchembl
7.850 (~14.1 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.46 Da
LogP (Crippen) 0.29
H-bond donors 6
H-bond acceptors 8
TPSA 218.56 Ų
Rotatable bonds 12
Aromatic rings 2 / 2
Heavy atoms 33
Fraction sp³ C 0.33
Formula C₂₁H₂₅N₅O₇

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 218.6
  • −1 ≤ LogP ≤ 5 0.29
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 459.5
  • LogP ≤ 5 0.29
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 218.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c(CCCC(C=O)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChI 
InChI=1S/C21H25N5O7/c22-17-14(19(31)26-21(23)25-17)3-1-2-13(10-27)11-4-6-12(7-5-11)18(30)24-15(20(32)33)8-9-16(28)29/h4-7,10,13,15H,1-3,8-9H2,(H,24,30)(H,28,29)(H,32,33)(H5,22,23,25,26,31)/t13?,15-/m0/s1
InChIKey 
WZLQSNFXSSZKIT-WUJWULDRSA-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)