Ligand profile

4C2

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_01361 — DNA-directed RNA polymerase subunit beta'

Via homolog PDB 4yfn UniProt A7ZUK2 Formula C₂₂H₂₃F₃N₄O₅S
Mol. weight 512.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
4C2
PDB
4yfn
UniProt (similar protein)
A7ZUK2
Target protein
KP13_01361

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 512.51 Da
LogP (Crippen) 2.47
H-bond donors 2
H-bond acceptors 8
TPSA 121.61 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 35
Fraction sp³ C 0.41
Formula C₂₂H₂₃F₃N₄O₅S

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 121.6
  • −1 ≤ LogP ≤ 5 2.47
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 512.5
  • LogP ≤ 5 2.47
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 121.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(on1)C)S(=O)(=O)NC2=C(C(=O)C2=O)N3CCC(CC3)NCc4ccc(cc4)C(F)(F)F
InChI 
InChI=1S/C22H23F3N4O5S/c1-12-21(13(2)34-27-12)35(32,33)28-17-18(20(31)19(17)30)29-9-7-16(8-10-29)26-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,16,26,28H,7-11H2,1-2H3
InChIKey 
WFHJESWCVOQIPR-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF00623' 'PF04560' 'PF04997

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_01361.

PDB 34

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)