Ligand profile

ZINC72399572

Virtual-screening candidate from ZINC.

Bound to: KP13_00773 — DNA-directed RNA polymerase subunit alpha

Via homolog UniProt P0A7Z4 Formula C₂₉H₅₂N₂O₄
Tanimoto 0.69
Mol. weight 492.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC72399572
UniProt (similar protein)
P0A7Z4
Tanimoto
0.692
Target protein
KP13_00773

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 492.75 Da
LogP (Crippen) 3.43
H-bond donors 4
H-bond acceptors 5
TPSA 93.03 Ų
Rotatable bonds 8
Aromatic rings 0 / 4
Heavy atoms 35
Fraction sp³ C 0.97
Formula C₂₉H₅₂N₂O₄

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 3.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 492.7
  • LogP ≤ 5 3.43
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 93.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCC(=O)NCCCN(C)C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChI 
InChI=1S/C29H52N2O4/c1-18(7-10-26(35)30-13-6-14-31(4)5)21-8-9-22-27-23(17-25(34)29(21,22)3)28(2)12-11-20(32)15-19(28)16-24(27)33/h18-25,27,32-34H,6-17H2,1-5H3,(H,30,35)/t18-,19+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1
InChIKey 
CLOVEIUMHBMREZ-JSAKOLFCSA-N

Provenance

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

Method
LigQ sequence
Query
1N7
Homolog
P0A7Z4

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_00773.

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)