Ligand profile

CHEMBL526928

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₄H₂₉N₅O₆
pchembl 8.07 ~8.5 nM
Mol. weight 483.53 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL526928
UniProt (similar protein)
P22102
pchembl
8.070 (~8.5 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.53 Da
LogP (Crippen) 2.23
H-bond donors 6
H-bond acceptors 6
TPSA 191.26 Ų
Rotatable bonds 13
Aromatic rings 3 / 3
Heavy atoms 35
Fraction sp³ C 0.38
Formula C₂₄H₂₉N₅O₆

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 2.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 483.5
  • LogP ≤ 5 2.23
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 191.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2[nH]c(CCCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChI 
InChI=1S/C24H29N5O6/c25-24-28-20-17(22(33)29-24)13-16(26-20)6-4-2-1-3-5-14-7-9-15(10-8-14)21(32)27-18(23(34)35)11-12-19(30)31/h7-10,13,18H,1-6,11-12H2,(H,27,32)(H,30,31)(H,34,35)(H4,25,26,28,29,33)/t18-/m0/s1
InChIKey 
RPYYKEVLDNHRJX-SFHVURJKSA-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)