Ligand profile

1N7

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

Bound to: KP13_02521 — RNA polymerase sigma factor rpoS

Via homolog PDB 6n57 UniProt P00579 Formula 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
KP13_02521

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.

  • TPSA ≤ 90 Ų 164.4
  • −1 ≤ LogP ≤ 5 2.20
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 Target 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 ligands for this protein

Quick navigation to other ligands bound to KP13_02521.

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)