Binder profile

1N7

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

Bound to: PA1455 — flagellar biosynthesis sigma factor FliA

Via homolog PDB 6n57 UniProt P00579 C32H59N2O8S+
Mol. weight 631.90 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1N7
PDB
6n57
UniProt (similar protein)
P00579
Target protein
PA1455

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 631.90 Da
LogP (Crippen) 2.20
H-bond donors 6
H-bond acceptors 7
TPSA 164.39 Ų
Rotatable bonds 12
Aromatic rings 0 / 4
Heavy atoms 43
Fraction sp³ C 0.97
Formula C32H59N2O8S+

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.

Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 631.9
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 164.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](CCC(=O)NCCC[N+](C)(C)CC(CS(=O)(=O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI 
InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/p+1/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChIKey 
GUQQBLRVXOUDTN-XOHPMCGNSA-O

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00562' 'PF01000' 'PF01193' 'PF04539' 'PF04561' 'PF04563' 'PF04998' 'PF06445

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other binders for this protein

Quick navigation to other ligands bound to PA1455.

PDB 11

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)