Binder profile

MRS

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

Bound to: PA3733 — hypothetical protein

Via homolog PDB 2gd0 UniProt O06543 C36H64N7O17P3S
Mol. weight 991.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MRS
PDB
2gd0
UniProt (similar protein)
O06543
Target protein
PA3733

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 991.93 Da
LogP (Crippen) 3.61
H-bond donors 9
H-bond acceptors 19
TPSA 363.63 Ų
Rotatable bonds 31
Aromatic rings 2 / 3
Heavy atoms 64
Fraction sp³ C 0.78
Formula C36H64N7O17P3S

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 3 violations
  • MW ≤ 500 Da 991.9
  • LogP ≤ 5 3.61
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 31
  • TPSA ≤ 140 Ų 363.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
InChI 
InChI=1S/C36H64N7O17P3S/c1-5-6-7-8-9-10-11-12-13-14-15-24(2)35(48)64-19-18-38-26(44)16-17-39-33(47)30(46)36(3,4)21-57-63(54,55)60-62(52,53)56-20-25-29(59-61(49,50)51)28(45)34(58-25)43-23-42-27-31(37)40-22-41-32(27)43/h22-25,28-30,34,45-46H,5-21H2,1-4H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t24-,25+,28+,29+,30-,34+/m0/s1
InChIKey 
KJEFZXSIQKASDI-YFHVBOCQSA-N

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
PF02515

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3733.

PDB 10

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)