Ligand profile

ZINC8628708

Virtual-screening candidate from ZINC.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₁H₂₄N₇O₆⁺
Tanimoto 0.58
Mol. weight 470.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8628708
UniProt (similar protein)
Q64737
Tanimoto
0.582
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 470.47 Da
LogP (Crippen) 0.19
H-bond donors 6
H-bond acceptors 9
TPSA 194.01 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.33
Formula C₂₁H₂₄N₇O₆⁺

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 194.0
  • −1 ≤ LogP ≤ 5 0.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 470.5
  • LogP ≤ 5 0.19
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 194.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c2c(n1)NC[C@@H]1CCN(c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)C=[N+]21
InChI 
InChI=1S/C21H23N7O6/c22-21-25-17-16(19(32)26-21)28-10-27(8-7-13(28)9-23-17)12-3-1-11(2-4-12)18(31)24-14(20(33)34)5-6-15(29)30/h1-4,10,13-14H,5-9H2,(H6-,22,23,24,25,26,29,30,31,32,33,34)/p+1/t13-,14+/m0/s1
InChIKey 
WDPWHXLVSJUHPW-UONOGXRCSA-O

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL279302
Homolog
Q64737

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 74

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)