Ligand profile

ZINC14436790

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P40947 Formula C₁₉H₁₈O₈
Tanimoto 0.53
Mol. weight 374.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14436790
UniProt (similar protein)
P40947
Tanimoto
0.533
Target protein
KP13_00396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.35 Da
LogP (Crippen) 2.91
H-bond donors 2
H-bond acceptors 8
TPSA 107.59 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₁₈O₈

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 107.6
  • −1 ≤ LogP ≤ 5 2.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 374.3
  • LogP ≤ 5 2.91
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 107.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC
InChI 
InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3
InChIKey 
YSXLGTWJLNLXKQ-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)