Ligand profile

CHEMBL3086867

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₀H₂₉N₅O₆
pchembl 8.02 ~9.5 nM
Mol. weight 435.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3086867
UniProt (similar protein)
P22102
pchembl
8.020 (~9.5 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.48 Da
LogP (Crippen) 1.54
H-bond donors 6
H-bond acceptors 6
TPSA 191.26 Ų
Rotatable bonds 14
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.55
Formula C₂₀H₂₉N₅O₆

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 191.3
  • −1 ≤ LogP ≤ 5 1.54
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 435.5
  • LogP ≤ 5 1.54
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 191.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2[nH]c(CCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2c(=O)[nH]1
InChI 
InChI=1S/C20H29N5O6/c21-20-24-17-13(18(29)25-20)11-12(22-17)7-5-3-1-2-4-6-8-15(26)23-14(19(30)31)9-10-16(27)28/h11,14H,1-10H2,(H,23,26)(H,27,28)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
InChIKey 
OXCYOGOEPBVZSJ-AWEZNQCLSA-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)