Ligand profile

ZINC4194526

Virtual-screening candidate from ZINC.

Bound to: KP13_32244 — multidrug efflux protein EmrE

Via homolog UniProt Q2FD83 Formula C₉H₅BrN₄
Tanimoto 0.66
Mol. weight 249.07 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4194526
UniProt (similar protein)
Q2FD83
Tanimoto
0.657
Target protein
KP13_32244

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 249.07 Da
LogP (Crippen) 2.26
H-bond donors 1
H-bond acceptors 4
TPSA 71.97 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₉H₅BrN₄

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 72.0
  • −1 ≤ LogP ≤ 5 2.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 249.1
  • LogP ≤ 5 2.26
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 72.0
PAINS Alert

Matches PAINS filter: cyano_imine_B(17). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CC(C#N)=NNc1cccc(Br)c1
InChI 
InChI=1S/C9H5BrN4/c10-7-2-1-3-8(4-7)13-14-9(5-11)6-12/h1-4,13H
InChIKey 
UHSPMWWBUAYGQI-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
CHEMBL224214
Homolog
Q2FD83

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_32244.

ChEMBL 4

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)