Binder profile

01A

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

Bound to: PA2893 — long-chain-acyl-CoA synthetase

Via homolog PDB 3cw9 UniProt Q8GN86 C29H41ClN7O17P3S
Mol. weight 920.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
01A
PDB
3cw9
UniProt (similar protein)
Q8GN86
Target protein
PA2893

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 920.12 Da
LogP (Crippen) 0.67
H-bond donors 9
H-bond acceptors 19
TPSA 363.63 Ų
Rotatable bonds 22
Aromatic rings 3 / 4
Heavy atoms 58
Fraction sp³ C 0.52
Formula C29H41ClN7O17P3S

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 920.1
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 9
  • H-bond acceptors ≤ 10 19
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 363.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(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)[C@H](C(=O)NCCC(=O)NCCSCC(=O)c4ccc(cc4)Cl)O
InChI 
InChI=1S/C29H41ClN7O17P3S/c1-29(2,24(41)27(42)33-8-7-20(39)32-9-10-58-12-18(38)16-3-5-17(30)6-4-16)13-51-57(48,49)54-56(46,47)50-11-19-23(53-55(43,44)45)22(40)28(52-19)37-15-36-21-25(31)34-14-35-26(21)37/h3-6,14-15,19,22-24,28,40-41H,7-13H2,1-2H3,(H,32,39)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,22-,23-,24+,28-/m1/s1
InChIKey 
JKZHFXZXNBMAGG-VXAHOBLNSA-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
PF00501' 'PF13193

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2893.

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)