Ligand profile

2MX

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

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog PDB 3och UniProt P0ABQ4 Formula C₄₉H₆₂N₁₈O₈
Mol. weight 1031.15 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2MX
PDB
3och
UniProt (similar protein)
P0ABQ4
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1031.15 Da
LogP (Crippen) 2.34
H-bond donors 10
H-bond acceptors 20
TPSA 404.68 Ų
Rotatable bonds 28
Aromatic rings 6 / 6
Heavy atoms 75
Fraction sp³ C 0.39
Formula C₄₉H₆₂N₁₈O₈

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 404.7
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1031.2
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 20
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 404.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NCCCCCCCCCNC(=O)CC[C@@H](C(=O)O)NC(=O)c4ccc(cc4)N(C)Cc5cnc6c(n5)c(nc(n6)N)N)C(=O)O
InChI 
InChI=1S/C49H62N18O8/c1-66(26-30-24-56-42-38(58-30)40(50)62-48(52)64-42)32-14-10-28(11-15-32)44(70)60-34(46(72)73)18-20-36(68)54-22-8-6-4-3-5-7-9-23-55-37(69)21-19-35(47(74)75)61-45(71)29-12-16-33(17-13-29)67(2)27-31-25-57-43-39(59-31)41(51)63-49(53)65-43/h10-17,24-25,34-35H,3-9,18-23,26-27H2,1-2H3,(H,54,68)(H,55,69)(H,60,70)(H,61,71)(H,72,73)(H,74,75)(H4,50,52,56,62,64)(H4,51,53,57,63,65)/t34-,35-/m0/s1
InChIKey 
FRPAIDUZEKEEIT-PXLJZGITSA-N

Provenance

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

Method
LigQ sequence
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)