COVPDB

Ligand

Ligand Name: Leptomycin B
Ligand Type: non-polymer
Ligand ID: COVPDB1057	PubChem: 6917907
Synonym(s): elactocin mantuamycin antibiotic ci 940 87081-35-4 antibiotic cl 1957a leptomycin unii-y031i2n1eo ci-940 chebi:52646 pd 114720 c33h48o6 antibiotic ats 1287b antibiotic pd 114720 y031i2n1eo ats 1287b mfcd06795848 (2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2s,3s)-3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid ci 940 lmb nsc-364372 (2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-((2s,3s)-3-methyl-6-oxo-3,6-dihydro-2h-pyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid (2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2s,3s)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid cl 1957a nsc 364372 leptomycin b from streptomyces sp chembl486133 schembl12361304 (2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)-19-[(2s,3s)-3,6-dihydro-3-methyl-6-oxo-2h-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-2,10,12,16,18-nonadecapentaenoic acid cl-1957a ex-a4641 kos-1688 1816ah 2514ah bdbm50245464 zinc17654252 2,10,12,16,18-nonadecapentaenoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2h-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo- hy-16909 leptomycin b, streptomyces sp. ats1287 pd-114720 b6907 cs-0012947 q6528191 insolution leptomycin b, streptomyces sp. - cas 87081-35-4 (2e,10e,12e,16e,18e)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxo-nonadeca-2,10,12,16,18-pentaenoic acid 2,10,12,16,18-nonadecapentaenoic acid, 19-[(2s,3s)-3,6-dihydro-3-methyl-6-oxo-2h-pyran-2-yl]-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo-,(2e,5s,6r,7s,9r,10e,12e,15r,16z,18e)- 2,10,12,16,18-nonadecapentanoic acid, 19-(3,6-dihydro-3-methyl-6-oxo-2h-pyran-2-yl)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-8-oxo- leptomycin b solution from streptomyces sp., >=95% (hplc), supplied in methanol: water (7:3) show 46 synonym(s)
DrugBank: -	ChEMBL: CHEMBL486133
Canonical SMILES: CC\C(\C=C\[C@@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O
Standard InChI: InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
Molecular Formula: C33H48O6	Mol. Weight: 540.3451	logP: 6.7847
HBD: 2	HBA: 5
#Rotatable Bonds: 15	TPSA: 100.9

Bound Proteins
Protein Name	Uniprot ID/ACC	Organism	PDB ID	HET Code	Binding Affinity	Binding Database	Complex Card
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HAY	LMB	-	-	SHOW
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HB0	LBF	-	-	SHOW
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HB4	LMB	-	-	SHOW
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HAZ	LBF	-	-	SHOW
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HAW	LMB	-	-	SHOW
Exportin-1	P30822 (XPO1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4HAT	LMB	-	-	SHOW