Ligand profile

CHEMBL314116

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₁H₂₅N₅O₅
pchembl 7.19 ~64.6 nM
Mol. weight 427.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL314116
UniProt (similar protein)
Q64737
pchembl
7.190 (~64.6 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 427.46 Da
LogP (Crippen) 1.32
H-bond donors 5
H-bond acceptors 7
TPSA 167.53 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 31
Fraction sp³ C 0.38
Formula C₂₁H₂₅N₅O₅

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 167.5
  • −1 ≤ LogP ≤ 5 1.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 427.5
  • LogP ≤ 5 1.32
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 167.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc2c(n1)NCC(CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)C2
InChI 
InChI=1S/C21H25N5O5/c22-21-24-11-15-9-13(10-23-18(15)26-21)2-1-12-3-5-14(6-4-12)19(29)25-16(20(30)31)7-8-17(27)28/h3-6,11,13,16H,1-2,7-10H2,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t13?,16-/m0/s1
InChIKey 
DKCUJHQRKRWPFM-VYIIXAMBSA-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)