Ligand profile

BWH

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

Bound to: KP13_01469 — MerR family transcriptional regulator

Via homolog PDB 6et8 UniProt Q8KRS7 Formula C₄₄H₃₈N₆O₁₂
Mol. weight 842.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BWH
PDB
6et8
UniProt (similar protein)
Q8KRS7
Target protein
KP13_01469

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 842.82 Da
LogP (Crippen) 5.72
H-bond donors 9
H-bond acceptors 12
TPSA 285.74 Ų
Rotatable bonds 15
Aromatic rings 5 / 5
Heavy atoms 62
Fraction sp³ C 0.11
Formula C₄₄H₃₈N₆O₁₂

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 285.7
  • −1 ≤ LogP ≤ 5 5.72
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 842.8
  • LogP ≤ 5 5.72
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 285.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=Cc1ccc(cc1)O)C(=O)Nc2ccc(cc2)C(=O)NC(CC#N)C(=O)Nc3ccc(cc3)C(=O)Nc4ccc(c(c4OC)O)C(=O)Nc5ccc(c(c5OC)O)C(=O)O
InChI 
InChI=1S/C44H38N6O12/c1-23(22-24-4-14-29(51)15-5-24)39(54)46-27-10-6-26(7-11-27)41(56)50-34(20-21-45)43(58)47-28-12-8-25(9-13-28)40(55)48-32-18-16-30(35(52)37(32)61-2)42(57)49-33-19-17-31(44(59)60)36(53)38(33)62-3/h4-19,22,34,51-53H,20H2,1-3H3,(H,46,54)(H,47,58)(H,48,55)(H,49,57)(H,50,56)(H,59,60)
InChIKey 
NZSWNNDHPOTJNH-UHFFFAOYSA-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
PF07739

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_01469.

PDB 4

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

Ligand PDB entry

ZINC 13

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

Compound Similarity (Tanimoto)