Ligand profile

M0E

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

Bound to: KP13_00697 — Penicillin-binding protein 1A

Via homolog PDB 2olv UniProt Q9R744 Formula C₆₉H₁₀₆N₅O₃₄P
Mol. weight 1580.58 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
M0E
PDB
2olv
UniProt (similar protein)
Q9R744
Target protein
KP13_00697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1580.58 Da
LogP (Crippen) -2.25
H-bond donors 18
H-bond acceptors 32
TPSA 607.67 Ų
Rotatable bonds 37
Aromatic rings 0 / 6
Heavy atoms 109
Fraction sp³ C 0.70
Formula C₆₉H₁₀₆N₅O₃₄P

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 607.7
  • −1 ≤ LogP ≤ 5 -2.25
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1580.6
  • LogP ≤ 5 -2.25
  • H-bond donors ≤ 5 18
  • H-bond acceptors ≤ 10 32
Veber's rules Fail
  • Rotatable bonds ≤ 10 37
  • TPSA ≤ 140 Ų 607.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3O[P@@](=O)(O)OC[C@H](C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)C(=O)N)(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(C=CC6=O)O)O)O)O
InChI 
InChI=1S/C69H106N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,20-21,23-24,34,39-41,43-58,62-66,75,80-87,93H,5,12,14,16-17,19,22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,90,91)(H,94,95)(H2,74,78,79,89)/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1
InChIKey 
NXPRJQIAIORCGO-ZLPAOQQDSA-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
PF00912

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_00697.

PDB 10

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

Ligand PDB entry

ChEMBL 7

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)