Ligand profile

9OC

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

Bound to: KP13_04637 — L-lactate dehydrogenase cytochrome

Via homolog PDB 6a1r UniProt O52792 Formula C₂₅H₂₉N₄O₁₀P
Mol. weight 576.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9OC
PDB
6a1r
UniProt (similar protein)
O52792
Target protein
KP13_04637

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 576.50 Da
LogP (Crippen) 0.23
H-bond donors 7
H-bond acceptors 9
TPSA 216.72 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 40
Fraction sp³ C 0.32
Formula C₂₅H₂₉N₄O₁₀P

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 216.7
  • −1 ≤ LogP ≤ 5 0.23
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 576.5
  • LogP ≤ 5 0.23
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 216.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)NC(=O)NC3=O)C(=O)Cc4ccccc4
InChI 
InChI=1S/C25H29N4O10P/c1-13-8-16-17(9-14(13)2)29(20(32)10-15-6-4-3-5-7-15)21-23(26-25(35)27-24(21)34)28(16)11-18(30)22(33)19(31)12-39-40(36,37)38/h3-9,18-19,22,30-31,33H,10-12H2,1-2H3,(H2,36,37,38)(H2,26,27,34,35)/t18-,19+,22-/m0/s1
InChIKey 
WXTZLGQFEGLRFY-JQVVWYNYSA-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
PF01070

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_04637.

PDB 40

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

Ligand PDB entry

ChEMBL 100

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)