Ligand profile

ZINC65740505

Virtual-screening candidate from ZINC.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt B0VP98 Formula C₂₂H₂₇N₃O₅
Tanimoto 0.84
Mol. weight 413.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC65740505
UniProt (similar protein)
B0VP98
Tanimoto
0.841
Target protein
KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 413.47 Da
LogP (Crippen) 2.24
H-bond donors 2
H-bond acceptors 7
TPSA 93.03 Ų
Rotatable bonds 5
Aromatic rings 2 / 5
Heavy atoms 30
Fraction sp³ C 0.55
Formula C₂₂H₂₇N₃O₅

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 93.0
  • −1 ≤ LogP ≤ 5 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 413.5
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2c(OC)c1N1C[C@@H]2CCCN[C@@H]2C1
InChI 
InChI=1S/C22H27N3O5/c1-29-17-8-14-18(25(13-5-6-13)10-15(20(14)26)22(27)28)21(30-2)19(17)24-9-12-4-3-7-23-16(12)11-24/h8,10,12-13,16,23H,3-7,9,11H2,1-2H3,(H,27,28)/t12-,16+/m0/s1
InChIKey 
SPLQOJJBWRDKQP-BLLLJJGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
MFX
Homolog
B0VP98

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_02784.

PDB 23

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

Ligand PDB entry

ChEMBL 15

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)