Ligand profile

ZINC4707252

Virtual-screening candidate from ZINC.

Bound to: KP13_31766 — cell division protein FtsY

Via homolog UniProt P10121 Formula C₁₄H₁₄Br₂N₂O₂
Tanimoto 0.72
Mol. weight 402.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4707252
UniProt (similar protein)
P10121
Tanimoto
0.720
Target protein
KP13_31766

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 402.09 Da
LogP (Crippen) 4.06
H-bond donors 2
H-bond acceptors 4
TPSA 70.50 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.14
Formula C₁₄H₁₄Br₂N₂O₂

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 70.5
  • −1 ≤ LogP ≤ 5 4.06
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 402.1
  • LogP ≤ 5 4.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 70.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(-c2cc(OC)c(N)cc2Br)c(Br)cc1N
InChI 
InChI=1S/C14H14Br2N2O2/c1-19-13-3-7(9(15)5-11(13)17)8-4-14(20-2)12(18)6-10(8)16/h3-6H,17-18H2,1-2H3
InChIKey 
UYCWJJAOVFTDAC-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
GXY
Homolog
P10121

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_31766.

PDB 9

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)