Ligand profile

EJ6

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

Bound to: KP13_00958 — Ribonucleoside-diphosphate reductase 1 subunit alpha

Via homolog PDB 6lkm UniProt P23921 Formula C₂₂H₂₄ClFN₄O₅S
Mol. weight 510.98 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EJ6
PDB
6lkm
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.98 Da
LogP (Crippen) 3.42
H-bond donors 2
H-bond acceptors 7
TPSA 117.53 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 34
Fraction sp³ C 0.36
Formula C₂₂H₂₄ClFN₄O₅S

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 117.5
  • −1 ≤ LogP ≤ 5 3.42
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 511.0
  • LogP ≤ 5 3.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 117.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(c(c1C)[C@@H](C)[C@@H](C2=NNC(=O)O2)NS(=O)(=O)c3ccc(c4c3OCCN4C)Cl)F
InChI 
InChI=1S/C22H24ClFN4O5S/c1-11-5-7-15(24)17(12(11)2)13(3)18(21-25-26-22(29)33-21)27-34(30,31)16-8-6-14(23)19-20(16)32-10-9-28(19)4/h5-8,13,18,27H,9-10H2,1-4H3,(H,26,29)/t13-,18+/m1/s1
InChIKey 
OODUGOCGSLORQM-ACJLOTCBSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF02867

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_00958.

PDB 15

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

Ligand PDB entry

ChEMBL 9

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)