Ligand profile

ZINC1857526845

Virtual-screening candidate from ZINC.

Bound to: KP13_02784 — DNA topoisomerase 4 subunit A

Via homolog UniProt B0VP98 Formula C₂₂H₂₇N₃O₄
Tanimoto 0.85
Mol. weight 397.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1857526845
UniProt (similar protein)
B0VP98
Tanimoto
0.855
Target protein
KP13_02784

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 397.48 Da
LogP (Crippen) 2.54
H-bond donors 2
H-bond acceptors 6
TPSA 83.80 Ų
Rotatable bonds 4
Aromatic rings 2 / 5
Heavy atoms 29
Fraction sp³ C 0.55
Formula C₂₂H₂₇N₃O₄

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 83.8
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 397.5
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 83.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1c(N2C[C@H]3CCCN[C@H]3C2)c(C)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChI 
InChI=1S/C22H27N3O4/c1-12-8-15-19(25(14-5-6-14)10-16(20(15)26)22(27)28)21(29-2)18(12)24-9-13-4-3-7-23-17(13)11-24/h8,10,13-14,17,23H,3-7,9,11H2,1-2H3,(H,27,28)/t13-,17+/m1/s1
InChIKey 
AYDPRSBEZLFMKY-DYVFJYSZSA-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)