Ligand name: METHOTREXATE
PDB ligand accession: MTX
DrugBank: DB00563
PubChem: 126941
ChEMBL: CHEMBL34259
InChI Key: FBOZXECLQNJBKD-ZDUSSCGKSA-N
SMILES: CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O

ClassyFire chemical classification:

• Kingdom: Organic compounds
  • Superclass: Organic acids and derivatives
    • Class: Carboxylic acids and derivatives
      • Subclass: Amino acids, peptides, and analogues

List of proteins that are targets for DB00563

#	DrugDomain Data	UniProt Accession	Drug Action	Affinity data
1	O15439_MTX	O15439	n/a	IC50(nM) = 133000.0
2	Q7CG83_MTX	Q7CG83	n/a
3	Q0PA35_MTX	Q0PA35	n/a
4	O23254_MTX	O23254	n/a
5	P82610_MTX	P82610	n/a
6	Q94C74_MTX	Q94C74	n/a
7	Q70YQ6_MTX	Q70YQ6	n/a
8	P0A017_MTX	P0A017	n/a	Ki(nM) = 1.0 IC50(nM) = 190.0
9	Q60034_MTX	Q60034	n/a
10	P0A884_MTX	P0A884	n/a	IC50(nM) = 90000.0
11	P31939_MTX	P31939	inhibitor	Ki(nM) = 880.0 IC50(nM) = 20000.0
12	P0ABQ4_MTX	P0ABQ4	n/a	IC50(nM) = 3.0 EC50(nM) = 1.0
13	Q5CGA3_MTX	Q5CGA3	n/a
14	P41440_MTX	P41440	modulator	Ki(nM) = 3500.0 IC50(nM) = 12.0
15	Q83AB2_MTX	Q83AB2	n/a
16	A7UD81_MTX	A7UD81	n/a
17	P00375_MTX	P00375	n/a	Ki(nM) = 0.0 IC50(nM) = 6.6
18	O76290_MTX	O76290	n/a
19	P42556_MTX	P42556	n/a
20	Q8I814_MTX	Q8I814	n/a
21	P04818_MTX	P04818	inhibitor	Ki(nM) = 600.0 IC50(nM) = 10.0
22	Q9U1F8_MTX	Q9U1F8	n/a
23	Q834R3_MTX	Q834R3	n/a
24	A0A4E9EZW9_MTX	A0A4E9EZW9	n/a
25	P14207_MTX	P14207	n/a	IC50(nM) = 106.0
26	Q77J90_MTX	Q77J90	n/a
27	Q27793_MTX	Q27793	n/a	IC50(nM) = 1.1
28	C3TR70_MTX	C3TR70	n/a
29	P00381_MTX	P00381	n/a	Ki(nM) = 0.004 IC50(nM) = 0.0
30	A0A0B6NYF5_MTX	A0A0B6NYF5	n/a
31	P0A546_MTX	P0A546	n/a
32	P00374_MTX	P00374	inhibitor	Ki(nM) = 3.4E-4 IC50(nM) = 0.7 Kd(nM) = 0.194984 EC50(nM) = 12.5
33	Q6NY42_MTX	Q6NY42	n/a
34	P00379_MTX	P00379	n/a
35	O85261_MTX	O85261	n/a
36	Q81R22_MTX	Q81R22	n/a
37	P16184_MTX	P16184	n/a	Ki(nM) = 0.008 IC50(nM) = 1.0
38	A0A0S4TER9_MTX	A0A0S4TER9	n/a
39	P26831_MTX	P26831	n/a