Ligand profile

ZINC256014503

Virtual-screening candidate from ZINC.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₀H₂₁N₅O₇
Tanimoto 0.69
Mol. weight 443.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC256014503
UniProt (similar protein)
Q64737
Tanimoto
0.691
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 443.42 Da
LogP (Crippen) 0.48
H-bond donors 6
H-bond acceptors 8
TPSA 204.83 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.30
Formula C₂₀H₂₁N₅O₇

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 204.8
  • −1 ≤ LogP ≤ 5 0.48
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 443.4
  • LogP ≤ 5 0.48
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 204.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(O)c2c(n1)NC(=O)[C@@H]2CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI 
InChI=1S/C20H21N5O7/c21-20-24-15-14(18(30)25-20)11(17(29)23-15)6-3-9-1-4-10(5-2-9)16(28)22-12(19(31)32)7-8-13(26)27/h1-2,4-5,11-12H,3,6-8H2,(H,22,28)(H,26,27)(H,31,32)(H4,21,23,24,25,29,30)/t11-,12+/m1/s1
InChIKey 
YVRHJHKPTURIID-NEPJUHHUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL170101
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)