Ligand profile

M9J

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

Bound to: KP13_31580 — Mercuric reductase

Via homolog PDB 6oez UniProt Q389T8 Formula C₃₄H₄₅N₅S
Mol. weight 555.84 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M9J
PDB
6oez
UniProt (similar protein)
Q389T8
Target protein
KP13_31580

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 555.84 Da
LogP (Crippen) 6.51
H-bond donors 2
H-bond acceptors 6
TPSA 45.12 Ų
Rotatable bonds 8
Aromatic rings 3 / 7
Heavy atoms 40
Fraction sp³ C 0.62
Formula C₃₄H₄₅N₅S

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 45.1
  • −1 ≤ LogP ≤ 5 6.51
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 555.8
  • LogP ≤ 5 6.51
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 45.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(ccn2CC3CCCN3)cc1c4nc(c(s4)C5(CCCCC5)N6CCCC6)C#CCNCC7CCC7
InChI 
InChI=1S/C34H45N5S/c1-2-16-34(17-3-1,39-20-4-5-21-39)32-30(12-8-18-35-24-26-9-6-10-26)37-33(40-32)28-13-14-31-27(23-28)15-22-38(31)25-29-11-7-19-36-29/h13-15,22-23,26,29,35-36H,1-7,9-11,16-21,24-25H2
InChIKey 
FHCOGWJRKLTMNQ-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
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_31580.

PDB 17

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

Ligand PDB entry

ChEMBL 4

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)