Ligand profile

ZINC77301930

Virtual-screening candidate from ZINC.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt Q64737 Formula C₁₉H₂₁N₅O₇
Tanimoto 0.65
Mol. weight 431.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC77301930
UniProt (similar protein)
Q64737
Tanimoto
0.646
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.41 Da
LogP (Crippen) -0.20
H-bond donors 6
H-bond acceptors 8
TPSA 218.56 Ų
Rotatable bonds 10
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.26
Formula C₁₉H₂₁N₅O₇

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 218.6
  • −1 ≤ LogP ≤ 5 -0.20
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 431.4
  • LogP ≤ 5 -0.20
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 218.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc2)c(=O)[nH]1
InChI 
InChI=1S/C19H21N5O7/c20-15-14(17(29)24-19(21)23-15)12(25)7-3-9-1-4-10(5-2-9)16(28)22-11(18(30)31)6-8-13(26)27/h1-2,4-5,11H,3,6-8H2,(H,22,28)(H,26,27)(H,30,31)(H5,20,21,23,24,29)/t11-/m1/s1
InChIKey 
GQMLDZYRTDSOMZ-LLVKDONJSA-N

Provenance

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

Method
LigQ nearest_k
Query
3Y9
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)