Ligand profile

34R

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

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog PDB 4elb UniProt Q81R22 Formula C₃₀H₂₈N₆O₃
Mol. weight 520.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
34R
PDB
4elb
UniProt (similar protein)
Q81R22
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.59 Da
LogP (Crippen) 4.23
H-bond donors 2
H-bond acceptors 8
TPSA 128.95 Ų
Rotatable bonds 7
Aromatic rings 4 / 5
Heavy atoms 39
Fraction sp³ C 0.13
Formula C₃₀H₂₈N₆O₃

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 129.0
  • −1 ≤ LogP ≤ 5 4.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 520.6
  • LogP ≤ 5 4.23
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 129.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(cc(c1OC)/C=C/C(=O)N2[C@@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N
InChI 
InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m1/s1
InChIKey 
NFQBNKYRVDDBSW-DBQZHCBRSA-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
PF00186

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_01960.

PDB 33

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)