Ligand profile

ZINC6018683

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P40947 Formula C₁₇H₁₄O₇
Tanimoto 0.61
Mol. weight 330.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6018683
UniProt (similar protein)
P40947
Tanimoto
0.614
Target protein
KP13_00396

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.29 Da
LogP (Crippen) 2.59
H-bond donors 3
H-bond acceptors 7
TPSA 109.36 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.12
Formula C₁₇H₁₄O₇

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 109.4
  • −1 ≤ LogP ≤ 5 2.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.3
  • LogP ≤ 5 2.59
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 109.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1OC
InChI 
InChI=1S/C17H14O7/c1-22-11-4-3-8(5-12(11)23-2)17-16(21)15(20)14-10(19)6-9(18)7-13(14)24-17/h3-7,18-19,21H,1-2H3
InChIKey 
MHALJYZRPGYQSI-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)