Ligand profile

FWW

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

Bound to: KP13_01469 — MerR family transcriptional regulator

Via homolog PDB 6hai UniProt Q8KRS7 Formula C₄₄H₃₇N₅O₁₃
Mol. weight 843.80 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
FWW
PDB
6hai
UniProt (similar protein)
Q8KRS7
Target protein
KP13_01469

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 843.80 Da
LogP (Crippen) 5.13
H-bond donors 8
H-bond acceptors 12
TPSA 270.23 Ų
Rotatable bonds 13
Aromatic rings 5 / 6
Heavy atoms 62
Fraction sp³ C 0.11
Formula C₄₄H₃₇N₅O₁₃

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 270.2
  • −1 ≤ LogP ≤ 5 5.13
Lipinski's Rule of Five Fail 4 violations
  • MW ≤ 500 Da 843.8
  • LogP ≤ 5 5.13
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 270.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\c1ccc(cc1)O)/C(=O)Nc2ccc(cc2)C(=O)N[C@H]3CC(=O)N(C3=O)c4ccc(cc4)C(=O)Nc5ccc(c(c5OC)O)C(=O)Nc6ccc(c(c6OC)O)C(=O)O
InChI 
InChI=1S/C44H37N5O13/c1-22(20-23-4-14-28(50)15-5-23)39(54)45-26-10-6-24(7-11-26)41(56)48-33-21-34(51)49(43(33)58)27-12-8-25(9-13-27)40(55)46-31-18-16-29(35(52)37(31)61-2)42(57)47-32-19-17-30(44(59)60)36(53)38(32)62-3/h4-20,33,50,52-53H,21H2,1-3H3,(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b22-20+/t33-/m0/s1
InChIKey 
XOWPHBSEUBUKBU-QCKJEFJWSA-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)