Ligand profile

ZINC100368719

Virtual-screening candidate from ZINC.

Bound to: KP13_04514 — HTH-type transcriptional regulator betI

Via homolog UniProt C7MT25 Formula C₁₄H₁₄N₂
Tanimoto 0.50
Mol. weight 210.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100368719
UniProt (similar protein)
C7MT25
Tanimoto
0.500
Target protein
KP13_04514

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.28 Da
LogP (Crippen) 2.43
H-bond donors 2
H-bond acceptors 2
TPSA 52.04 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₄H₁₄N₂

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 52.0
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 52.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N/C(=C(\N)c1ccccc1)c1ccccc1
InChI 
InChI=1S/C14H14N2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H,15-16H2/b14-13-
InChIKey 
TXVWTOBHDDIASC-YPKPFQOOSA-N

Provenance

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

Method
LigQ nearest_k
Query
BEN
Homolog
C7MT25

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_04514.

PDB 4

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

Ligand PDB entry

ZINC 11

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

Compound Similarity (Tanimoto)