Ligand profile

CHEMBL4642637

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₃H₂₆N₆O₇
pchembl 7.40 ~39.8 nM
Mol. weight 498.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4642637
UniProt (similar protein)
P22102
pchembl
7.400 (~39.8 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.50 Da
LogP (Crippen) 0.87
H-bond donors 6
H-bond acceptors 7
TPSA 211.57 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 36
Fraction sp³ C 0.30
Formula C₂₃H₂₆N₆O₇

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 0.87
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 498.5
  • LogP ≤ 5 0.87
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 211.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N(CCCc1cc2c(=O)[nH]c(N)nc2[nH]1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI 
InChI=1S/C23H26N6O7/c1-12(30)29(10-2-3-14-11-16-19(25-14)27-23(24)28-21(16)34)15-6-4-13(5-7-15)20(33)26-17(22(35)36)8-9-18(31)32/h4-7,11,17H,2-3,8-10H2,1H3,(H,26,33)(H,31,32)(H,35,36)(H4,24,25,27,28,34)/t17-/m0/s1
InChIKey 
DMNZBKJKYWYHAB-KRWDZBQOSA-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)