Ligand profile

ZINC3789075

Virtual-screening candidate from ZINC.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₂₂H₂₇N₅O₅
Tanimoto 0.61
Mol. weight 441.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3789075
UniProt (similar protein)
Q64737
Tanimoto
0.608
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 441.49 Da
LogP (Crippen) 1.74
H-bond donors 5
H-bond acceptors 7
TPSA 181.52 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 32
Fraction sp³ C 0.41
Formula C₂₂H₂₇N₅O₅

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 181.5
  • −1 ≤ LogP ≤ 5 1.74
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 441.5
  • LogP ≤ 5 1.74
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 181.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c2c(n1)CC[C@H]2CCCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI 
InChI=1S/C22H27N5O5/c23-19-18-13(8-9-15(18)26-22(24)27-19)3-1-2-12-4-6-14(7-5-12)20(30)25-16(21(31)32)10-11-17(28)29/h4-7,13,16H,1-3,8-11H2,(H,25,30)(H,28,29)(H,31,32)(H4,23,24,26,27)/t13-,16+/m1/s1
InChIKey 
DSPMDRAVVJOBBC-CJNGLKHVSA-N

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)