Ligand profile

E6O

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

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

Via homolog PDB 6l7l UniProt P23921 Formula C₂₁H₂₁ClN₄O₅S
Mol. weight 476.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E6O
PDB
6l7l
UniProt (similar protein)
P23921
Target protein
KP13_00958

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 476.94 Da
LogP (Crippen) 2.43
H-bond donors 3
H-bond acceptors 6
TPSA 148.15 Ų
Rotatable bonds 7
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.29
Formula C₂₁H₂₁ClN₄O₅S

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 148.2
  • −1 ≤ LogP ≤ 5 2.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 476.9
  • LogP ≤ 5 2.43
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 148.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](c1cccc2c1CCC2)[C@@H](C3=NNC(=O)O3)NS(=O)(=O)c4ccc(cc4C(=O)N)Cl
InChI 
InChI=1S/C21H21ClN4O5S/c1-11(14-6-2-4-12-5-3-7-15(12)14)18(20-24-25-21(28)31-20)26-32(29,30)17-9-8-13(22)10-16(17)19(23)27/h2,4,6,8-11,18,26H,3,5,7H2,1H3,(H2,23,27)(H,25,28)/t11-,18+/m1/s1
InChIKey 
QYEZTBVHXSYEIR-ZMZPIMSZSA-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)