Ligand profile

ZINC71842002

Virtual-screening candidate from ZINC.

Bound to: KP13_00468 — Curved DNA-binding protein

Via homolog UniProt O75190 Formula C₂₃H₃₅N₅O₂S
Tanimoto 0.55
Mol. weight 445.63 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71842002
UniProt (similar protein)
O75190
Tanimoto
0.552
Target protein
KP13_00468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 445.63 Da
LogP (Crippen) 2.04
H-bond donors 3
H-bond acceptors 5
TPSA 76.71 Ų
Rotatable bonds 10
Aromatic rings 1 / 4
Heavy atoms 31
Fraction sp³ C 0.65
Formula C₂₃H₃₅N₅O₂S

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 76.7
  • −1 ≤ LogP ≤ 5 2.04
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 445.6
  • LogP ≤ 5 2.04
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 76.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCN1CCN(c2ccccc2)CC1
InChI 
InChI=1S/C23H35N5O2S/c29-21(10-5-4-9-20-22-19(17-31-20)25-23(30)26-22)24-11-6-12-27-13-15-28(16-14-27)18-7-2-1-3-8-18/h1-3,7-8,19-20,22H,4-6,9-17H2,(H,24,29)(H2,25,26,30)/t19-,20-,22-/m0/s1
InChIKey 
BWSXYRUQGWAQTI-ONTIZHBOSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL4129274
Homolog
O75190

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_00468.

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 5

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

Compound Similarity (Tanimoto)