Ligand profile

ZINC254341325

Virtual-screening candidate from ZINC.

Bound to: KP13_03634 — Maltose O-acetyltransferase

Via homolog UniProt P50870 Formula C₁₈H₁₃BrN₄O₄
Tanimoto 0.56
Mol. weight 429.23 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC254341325
UniProt (similar protein)
P50870
Tanimoto
0.559
Target protein
KP13_03634

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.23 Da
LogP (Crippen) 3.68
H-bond donors 2
H-bond acceptors 6
TPSA 117.72 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.06
Formula C₁₈H₁₃BrN₄O₄

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 117.7
  • −1 ≤ LogP ≤ 5 3.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 429.2
  • LogP ≤ 5 3.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 117.7
PAINS Alert

Matches PAINS filter: hzone_phenol_A(479). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(C(=O)NN=Cc2cc(Br)cc([N+](=O)[O-])c2O)c2ccccc2n1
InChI 
InChI=1S/C18H13BrN4O4/c1-10-6-14(13-4-2-3-5-15(13)21-10)18(25)22-20-9-11-7-12(19)8-16(17(11)24)23(26)27/h2-9,24H,1H3,(H,22,25)
InChIKey 
ORRQENJAAWAKLX-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
B2M
Homolog
P50870

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_03634.

PDB 6

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

Ligand PDB entry

ZINC 26

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

Compound Similarity (Tanimoto)