Ligand profile

ZINC14761282

Virtual-screening candidate from ZINC.

Bound to: KP13_00396 — Single-stranded DNA-binding protein

Via homolog UniProt P40947 Formula C₁₄H₁₀O₆
Tanimoto 0.55
Mol. weight 274.23 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14761282
UniProt (similar protein)
P40947
Tanimoto
0.550
Target protein
KP13_00396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.23 Da
LogP (Crippen) 2.08
H-bond donors 4
H-bond acceptors 6
TPSA 111.13 Ų
Rotatable bonds 0
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.07
Formula C₁₄H₁₀O₆

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 111.1
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.2
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 111.1
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12
InChI 
InChI=1S/C14H10O6/c1-5-11-10(4-8(17)13(5)18)20-9-3-6(15)2-7(16)12(9)14(11)19/h2-4,15-18H,1H3
InChIKey 
YPBXGIBBOZOVPM-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
MYC
Homolog
P40947

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_00396.

PDB 2

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)