COVPDB

Ligand

Ligand Name: bortezomib
Ligand Type: non-polymer
Ligand ID: COVPDB574	PubChem: 387447
Synonym(s): 179324-69-7 velcade ps-341 ldp-341 bortezomib (ps-341) ps 341 ((r)-3-methyl-1-((s)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butyl)boronic acid unii-69g8bd63pp bortezomib (velcade) n-[(1r)-1-(dihydroxyboryl)-3-methylbutyl]-n-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide mln-341 [(1r)-3-methyl-1-[[(2s)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]boronic acid [(1r)-3-methyl-1-[[(2s)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid mg-341 boronic acid, b-[(1r)-3-methyl-1-[[(2s)-1-oxo-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propyl]amino]butyl]- nsc-681239 69g8bd63pp chembl325041 peptide boronate chebi:52717 mfcd09056737 nsc681239 ncgc00242506-02 s1013 dsstox_cid_20980 dsstox_rid_79609 n-[(1r)-1-(dihydroxyboranyl)-3-methylbutyl]-nalpha-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide dsstox_gsid_40980 pyz-phe-boroleu (r)-3-methyl-1-((s)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butylboronic acid [(1r)-3-methyl-1-({(2s)-3-phenyl-2-[(pyrazin-2-ylcarbonyl)amino]propanoyl}amino)butyl]boronic acid velcade (tn) cas-179324-69-7 ldp 341 ps 341 (pharmaceutical) proscript boronic acid bortezomib [usan:inn:ban] c19h25bn4o4 hsdb 7666 bortezomib hydrate bortezomib,velcade lpd 341 lpd-341 velcade, radiciol ncgc00168751-01 ncgc00181022-01 mg 341 velcade (millenium) nsc 681239 pubchem17777 3mg0 cc-75 mls004774142 bortezomib (jan/usan/inn) schembl192129 gtpl6391 dtxsid3040980 aob6368 ((1r)-3-methyl-1-(((2s)-3-phenyl-2-((pyrazinylcarbonyl)amino)propanoyl)amino)butyl)boronic acid tox21_112630 tox21_112672 abp000234 anw-61718 bdbm50069989 cb0261 nsc756655 akos015909706 tox21_112672_1 zinc169746649 am81235 ccg-268449 cs-1039 db00188 nsc-756655 pb14673 bortezomib (velcade,mg-341,ps-341) bortezomib/velcade, mg-341, ps-341 ncgc00242506-01 ncgc00242506-06 ncgc00242506-07 as-15721 hy-10227 nci60_029010 q425 smr003500787 ab0017579 sw208077-3 d03150 q-4365 ab01273951-01 ab01273951-02 ab01273951_03 324b697 q419319 sr-01000939863 sr-01000939863-2 brd-k88510285-001-02-0 (r)-3-methyl-1-((s)-3-phenyl-2-(pyrazine-6-carboxamido)propanamido)butylboronic acid (1r)-3-methyl-1-({(2s)-3-phenyl-2-[(2-pyrazinylcarbonyl)amino]propanoyl}amino)butylboronic acid, aldrichcpr (r)-3-methyl-1-((s)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)butan-2-ylboronic acid [(1r)-3-methyl-1-[[(2s)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]-butyl]boronic acid boronic acid, ((1r)-3-methyl-1-(((2s)-1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)- boronic acid, (3-methyl-1-((1-oxo-3-phenyl-2-((pyrazinylcarbonyl)amino)propyl)amino)butyl)-, (s-(r,s))- boronic acid, [(1(r)-3-methyl-1-[[(2s)-1-oxo-3-phenyl-2-[(pyrazinylcarbonyl)amino]propyl]amino]butyl]- n-((1s)-1-benzyl-2-(((1r)-1-(dihydroxyboranyl)-3-methylbutyl)amino)-2-oxoethyl)pyrazinecarboxamide n-((1s)-1-benzyl-2-(((1r)-1-(dihydroxyboranyl)-3-methylbutyl)amino)2-oxoethylpyrazinecarboxamide n-[(1r)-1-(dihydroxyboranyl)-3-methylbutyl]-n(alpha)-(pyrazin-2-ylcarbonyl)-l-phenylalaninamide show 106 synonym(s)
DrugBank: DB00188	ChEMBL: CHEMBL325041
Canonical SMILES: c1ccccc1C[C@@H](C(=O)N[C@H](B(O)O)CC(C)C)NC(=O)c2cnccn2
Standard InChI: InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
Molecular Formula: C19H25BN4O4	Mol. Weight: 384.1969	logP: 0.3606
HBD: 4	HBA: 6
#Rotatable Bonds: 9	TPSA: 124.44

Bound Proteins
Protein Name	Uniprot ID/ACC	Organism	PDB ID	HET Code	Binding Affinity	Binding Database	Complex Card
Proteasome subunit beta type-1	P38624 (PSB1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	4QVP	BO2	IC50 : 891 nM	PDBBind	SHOW
Proteasome subunit beta type-7	Q99436 (PSB7_HUMAN)	Homo sapiens (Human)	5LF3	BO2	IC50 : 4 nM, IC50 : 6.7 nM, IC50 : 6.2 nM, IC50 : 4.5 nM, IC50 : 97 nM, IC50 : 4.7 nM, IC50 : 1880 nM, IC50 : 7 nM, IC50 : 7.9 nM, IC50 : 8.3 nM, IC50 : 140 nM, IC50 : 0.5 nM, IC50 : 130 nM, IC50 : 2100 nM, Ki : 9.8 nM, IC50 : 2000 nM, IC50 : 120 nM, IC50 : 1930 nM, IC50 : 1.9 nM, IC50 : 8.96 nM, IC50 : 4.4 nM, IC50 : 3998 nM, IC50 : 19 nM, IC50 : 7.1 nM, IC50 : 28 nM, IC50 : 440 nM, IC50 : 30 nM, IC50 : 590 nM, Ki : 0.6 nM, IC50 : 700 nM, IC50 : 53 nM	BindingDB	SHOW
Lon protease	A0A059VAZ3 (A0A059VAZ3_9DEIN)	Meiothermus taiwanensis	4YPM	BO2	-	-	SHOW
Endopeptidase La	C9DRU9 (C9DRU9_9DEIN)	Meiothermus taiwanensis	4FWD	BO2	-	-	SHOW
Proteasome subunit beta type-1	P38624 (PSB1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	5CZ7	BO2	-	-	SHOW
Proteasome subunit beta type-1	P38624 (PSB1_YEAST)	Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)	5L5F	BO2	-	-	SHOW