Binder profile

CHEMBL604399

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3686 — adenylate kinase

Via homolog UniProt P29410 C22H33N10O22P5S
pchembl 7.22
Mol. weight 976.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL604399
UniProt (similar protein)
P29410
pchembl
7.220
Target protein
PA3686

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 976.49 Da
LogP (Crippen) -1.22
H-bond donors 11
H-bond acceptors 28
TPSA 480.50 Ų
Rotatable bonds 18
Aromatic rings 4 / 6
Heavy atoms 60
Fraction sp³ C 0.55
Formula C22H33N10O22P5S

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 976.5
  • LogP ≤ 5 -1.22
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 28
Veber's rules Fail
  • Rotatable bonds ≤ 10 18
  • TPSA ≤ 140 Ų 480.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCSc1nc2c(N)ncnc2n1C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C22H33N10O22P5S/c1-2-60-22-30-11-17(24)26-6-28-19(11)32(22)21-15(36)13(34)9(50-21)4-48-56(39,40)52-58(43,44)54-59(45,46)53-57(41,42)51-55(37,38)47-3-8-12(33)14(35)20(49-8)31-7-29-10-16(23)25-5-27-18(10)31/h5-9,12-15,20-21,33-36H,2-4H2,1H3,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H2,23,25,27)(H2,24,26,28)/t8-,9-,12-,13-,14-,15-,20?,21?/m1/s1
InChIKey 
BVPIPAYXZVWFPE-MUMSYGBNSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00406' 'PF05191

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3686.

PDB 5

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)