Ligand profile

631

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

Bound to: P10721

Via homolog PDB 4jxf UniProt O00444 Formula C₂₉H₂₈N₄O₂
Mol. weight 464.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
631
PDB
4jxf
UniProt (similar protein)
O00444
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 464.57 Da
LogP (Crippen) 5.18
H-bond donors 2
H-bond acceptors 4
TPSA 70.25 Ų
Rotatable bonds 6
Aromatic rings 4 / 6
Heavy atoms 35
Fraction sp³ C 0.24
Formula C₂₉H₂₈N₄O₂

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 70.2
  • −1 ≤ LogP ≤ 5 5.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 464.6
  • LogP ≤ 5 5.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)Cc1ccc(cc1)/C=C/c2c3ccc(cc3n[nH]2)[C@@H]4C[C@]45c6cc(ccc6NC5=O)OC
InChI 
InChI=1S/C29H28N4O2/c1-33(2)17-19-6-4-18(5-7-19)8-12-25-22-11-9-20(14-27(22)32-31-25)24-16-29(24)23-15-21(35-3)10-13-26(23)30-28(29)34/h4-15,24H,16-17H2,1-3H3,(H,30,34)(H,31,32)/b12-8+/t24-,29-/m0/s1
InChIKey 
DKVKUPRCFKTRIY-IRIFPNPLSA-N

Provenance

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

Method
LigQ domain
Source
PDB
Binding sites
PF00069

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 232

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)