Ligand profile

ZINC5222178

Virtual-screening candidate from ZINC.

Bound to: KP13_04919 — 3-oxoacyl-[acyl-carrier-protein] reductase

Via homolog UniProt V5VHN7 Formula C₂₁H₂₃BrN₂O₃
Tanimoto 0.80
Mol. weight 431.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5222178
UniProt (similar protein)
V5VHN7
Tanimoto
0.800
Target protein
KP13_04919

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 431.33 Da
LogP (Crippen) 4.64
H-bond donors 0
H-bond acceptors 5
TPSA 43.70 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.29
Formula C₂₁H₂₃BrN₂O₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 43.7
  • −1 ≤ LogP ≤ 5 4.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 431.3
  • LogP ≤ 5 4.64
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 43.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1c(CN(C)C)n(-c2ccccc2)c2cc(Br)c(OC)cc12
InChI 
InChI=1S/C21H23BrN2O3/c1-5-27-21(25)20-15-11-19(26-4)16(22)12-17(15)24(18(20)13-23(2)3)14-9-7-6-8-10-14/h6-12H,5,13H2,1-4H3
InChIKey 
WILZNSGPHFGHJX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
MLH
Homolog
V5VHN7

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_04919.

PDB 18

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 5

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)