Ligand profile

JWZ

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

Bound to: KP13_00305 — Glutathione reductase

Via homolog PDB 6rb5 UniProt Q389T8 Formula C₃₅H₅₇N₇O₂
Mol. weight 607.89 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
JWZ
PDB
6rb5
UniProt (similar protein)
Q389T8
Target protein
KP13_00305

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 607.89 Da
LogP (Crippen) 3.63
H-bond donors 3
H-bond acceptors 6
TPSA 103.37 Ų
Rotatable bonds 10
Aromatic rings 1 / 7
Heavy atoms 44
Fraction sp³ C 0.77
Formula C₃₅H₅₇N₇O₂

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 103.4
  • −1 ≤ LogP ≤ 5 3.63
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 607.9
  • LogP ≤ 5 3.63
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 103.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[H]/N=C(/N)\N1CCC(CC1)(CN(C)CCCN2CN(C3(C2=O)CCN(CC3)CC[C@@H]4CC[C@H]5C[C@@H]4C5(C)C)c6ccccc6)O
InChI 
InChI=1S/C35H57N7O2/c1-33(2)28-11-10-27(30(33)24-28)12-19-39-20-15-35(16-21-39)31(43)41(26-42(35)29-8-5-4-6-9-29)18-7-17-38(3)25-34(44)13-22-40(23-14-34)32(36)37/h4-6,8-9,27-28,30,44H,7,10-26H2,1-3H3,(H3,36,37)/t27-,28-,30-/m0/s1
InChIKey 
BOKDSYBHRKGRCS-XEVVZDEMSA-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
PF02852' 'PF07992

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_00305.

PDB 23

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)