BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 83 hits with Last Name = 'fattorusso' and Initial = 'r'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Lethal factor


(Bacillus anthracis)		BDBM8443
PNG
(2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H9ClF3NO4S2/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(26-12)6-13-15(25)22(7-14(23)24)16(27)28-13/h1-6H,7H2,(H,23,24)/b13-6-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
 32n/an/an/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8435
PNG
(3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylide...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
PDB
Article
PubMed
 800n/a 1.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Caspase-8


(Homo sapiens (Human))		BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 2.70E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 4.30E+3 -30.3n/an/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 6.20E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
 3.00E+4n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8442
PNG
(2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C16H9Cl2NO4S2/c17-10-3-1-8(5-11(10)18)12-4-2-9(23-12)6-13-15(22)19(7-14(20)21)16(24)25-13/h1-6H,7H2,(H,20,21)/b13-6-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 265n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8441
PNG
(2-[(5Z)-5-{[5-(3-chloro-4-methoxyphenyl)furan-2-yl...)
Show SMILES COc1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)o1
Show InChI InChI=1S/C17H12ClNO5S2/c1-23-13-4-2-9(6-11(13)18)12-5-3-10(24-12)7-14-16(22)19(8-15(20)21)17(25)26-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 298n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8439
PNG
(2-[(5Z)-5-{[5-(4-chloro-2-nitrophenyl)furan-2-yl]m...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2N(=O)=O)C1=O
Show InChI InChI=1S/C16H9ClN2O6S2/c17-8-1-3-10(11(5-8)19(23)24)12-4-2-9(25-12)6-13-15(22)18(7-14(20)21)16(26)27-13/h1-6H,7H2,(H,20,21)/b13-6-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8444
PNG
(2-[(5Z)-4-oxo-5-[(5-phenylthiophen-2-yl)methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2ccccc2)C1=O
Show InChI InChI=1S/C16H11NO3S3/c18-14(19)9-17-15(20)13(23-16(17)21)8-11-6-7-12(22-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8438
PNG
(2-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C16H10BrNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 850n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8437
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylide...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C16H10ClNO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8447
PNG
(2-[(5Z)-5-[(5-{[(5Z)-3-(carboxymethyl)-4-oxo-2-sul...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(\C=C3/SC(=S)N(CC(O)=O)C3=O)s2)C1=O
Show InChI InChI=1S/C16H10N2O6S5/c19-11(20)5-17-13(23)9(28-15(17)25)3-7-1-2-8(27-7)4-10-14(24)18(6-12(21)22)16(26)29-10/h1-4H,5-6H2,(H,19,20)(H,21,22)/b9-3-,10-4-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.60E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8434
PNG
(4-[(5Z)-5-{[5-(4-bromophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C18H14BrNO4S2/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22/h3-8,10H,1-2,9H2,(H,21,22)/b15-10-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.30E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8432
PNG
(3-[(5Z)-5-{[5-(4-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2)N(=O)=O)C1=O
Show InChI InChI=1S/C17H12N2O6S2/c20-15(21)7-8-18-16(22)14(27-17(18)26)9-12-5-6-13(25-12)10-1-3-11(4-2-10)19(23)24/h1-6,9H,7-8H2,(H,20,21)/b14-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8433
PNG
(2-chloro-4-(5-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-su...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(CC=C)C2=O)o1
Show InChI InChI=1S/C18H12ClNO4S2/c1-2-7-20-16(21)15(26-18(20)25)9-11-4-6-14(24-11)10-3-5-12(17(22)23)13(19)8-10/h2-6,8-9H,1,7H2,(H,22,23)/b15-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.70E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8431
PNG
(4-(5-{[(5Z)-4-oxo-2-sulfanylidene-3-[3-(trifluorom...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(C2=O)c2cccc(c2)C(F)(F)F)o1
Show InChI InChI=1S/C22H12F3NO4S2/c23-22(24,25)14-2-1-3-15(10-14)26-19(27)18(32-21(26)31)11-16-8-9-17(30-16)12-4-6-13(7-5-12)20(28)29/h1-11H,(H,28,29)/b18-11-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.90E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8430
PNG
(2-[(5Z)-5-{[5-(3-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)N(=O)=O)C1=O
Show InChI InChI=1S/C16H10N2O6S2/c19-14(20)8-17-15(21)13(26-16(17)25)7-11-4-5-12(24-11)9-2-1-3-10(6-9)18(22)23/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.10E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8440
PNG
(2-[(5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2N(=O)=O)C1=O
Show InChI InChI=1S/C16H10N2O6S2/c19-14(20)8-17-15(21)13(26-16(17)25)7-9-5-6-12(24-9)10-3-1-2-4-11(10)18(22)23/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244994
PNG
(CHEMBL4092239)
Show SMILES C[C@H](NC(=O)c1cccc(NC(N)=N)c1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C41H52N12O8S2/c1-23(47-34(55)26-14-8-15-27(20-26)48-41(44)45)33(54)52-31-21-62-63-22-32(39(60)61)53-37(58)30(19-25-12-6-3-7-13-25)51-36(57)29(18-24-10-4-2-5-11-24)50-35(56)28(49-38(31)59)16-9-17-46-40(42)43/h2-8,10-15,20,23,28-32H,9,16-19,21-22H2,1H3,(H,47,55)(H,49,59)(H,50,56)(H,51,57)(H,52,54)(H,53,58)(H,60,61)(H4,42,43,46)(H4,44,45,48)/t23-,28-,29-,30-,31-,32-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8446
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)thiophen-2-yl]methyl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C16H10ClNO3S3/c17-10-3-1-9(2-4-10)12-6-5-11(23-12)7-13-15(21)18(8-14(19)20)16(22)24-13/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 3.20E+3n/an/an/an/an/an/a



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8429
PNG
(4-(5-{[(5Z)-3-(4-nitrophenyl)-4-oxo-2-sulfanyliden...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(C2=O)c2ccc(cc2)N(=O)=O)o1
Show InChI InChI=1S/C21H12N2O6S2/c24-19-18(31-21(30)22(19)14-5-7-15(8-6-14)23(27)28)11-16-9-10-17(29-16)12-1-3-13(4-2-12)20(25)26/h1-11H,(H,25,26)/b18-11-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.80E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8428
PNG
(2-[(5Z)-5-{[5-(4-iodophenyl)furan-2-yl]methylidene...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccc(I)cc2)C1=O
Show InChI InChI=1S/C16H10INO4S2/c17-10-3-1-9(2-4-10)12-6-5-11(22-12)7-13-15(21)18(8-14(19)20)16(23)24-13/h1-7H,8H2,(H,19,20)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.50E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8427
PNG
(4-(5-{[(5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thi...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(Cc3ccccc3)C2=O)o1
Show InChI InChI=1S/C22H15NO4S2/c24-20-19(29-22(28)23(20)13-14-4-2-1-3-5-14)12-17-10-11-18(27-17)15-6-8-16(9-7-15)21(25)26/h1-12H,13H2,(H,25,26)/b19-12-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 6.00E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8426
PNG
((5Z)-5-{[5-(4-bromo-3-chlorophenyl)furan-2-yl]meth...)
Show SMILES Clc1cc(ccc1Br)-c1ccc(\C=C2/SC(=S)NC2=O)o1
Show InChI InChI=1S/C14H7BrClNO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 7.00E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8425
PNG
((5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methylid...)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)NC2=O)o1
Show InChI InChI=1S/C14H7Cl2NO2S2/c15-9-3-1-7(5-10(9)16)11-4-2-8(19-11)6-12-13(18)17-14(20)21-12/h1-6H,(H,17,18,20)/b12-6-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 7.40E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8424
PNG
(2-[(5Z)-4-oxo-5-{[5-(4-sulfamoylphenyl)furan-2-yl]...)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)o1
Show InChI InChI=1S/C16H12N2O6S3/c17-27(22,23)11-4-1-9(2-5-11)12-6-3-10(24-12)7-13-15(21)18(8-14(19)20)16(25)26-13/h1-7H,8H2,(H,19,20)(H2,17,22,23)/b13-7-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 9.10E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8423
PNG
(2-chloro-4-(5-{[(5Z)-4-oxo-3-(pyridin-3-ylmethyl)-...)
Show SMILES OC(=O)c1ccc(cc1Cl)-c1ccc(\C=C2/SC(=S)N(Cc3cccnc3)C2=O)o1
Show InChI InChI=1S/C21H13ClN2O4S2/c22-16-8-13(3-5-15(16)20(26)27)17-6-4-14(28-17)9-18-19(25)24(21(29)30-18)11-12-2-1-7-23-10-12/h1-10H,11H2,(H,26,27)/b18-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 9.90E+3n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244995
PNG
(CHEMBL4083765)
Show SMILES C[C@H](NC(=O)c1ccc(NC(N)=N)cc1)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C41H52N12O8S2/c1-23(47-34(55)26-14-16-27(17-15-26)48-41(44)45)33(54)52-31-21-62-63-22-32(39(60)61)53-37(58)30(20-25-11-6-3-7-12-25)51-36(57)29(19-24-9-4-2-5-10-24)50-35(56)28(49-38(31)59)13-8-18-46-40(42)43/h2-7,9-12,14-17,23,28-32H,8,13,18-22H2,1H3,(H,47,55)(H,49,59)(H,50,56)(H,51,57)(H,52,54)(H,53,58)(H,60,61)(H4,42,43,46)(H4,44,45,48)/t23-,28-,29-,30-,31-,32-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244996
PNG
(CHEMBL4101762)
Show SMILES C[C@H](NC(=O)C1CCN(CC1)C(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C40H56N12O8S2/c1-23(46-33(54)26-14-17-52(18-15-26)40(43)44)32(53)50-30-21-61-62-22-31(38(59)60)51-36(57)29(20-25-11-6-3-7-12-25)49-35(56)28(19-24-9-4-2-5-10-24)48-34(55)27(47-37(30)58)13-8-16-45-39(41)42/h2-7,9-12,23,26-31H,8,13-22H2,1H3,(H3,43,44)(H,46,54)(H,47,58)(H,48,55)(H,49,56)(H,50,53)(H,51,57)(H,59,60)(H4,41,42,45)/t23-,27-,28-,29-,30-,31-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244997
PNG
(CHEMBL4070596)
Show SMILES C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1 |r|
Show InChI InChI=1S/C39H57N13O8S2/c1-22-31(53)48-26(14-8-16-45-38(41)42)34(56)52-30(37(59)60)21-62-61-20-29(36(58)50-28(35(57)47-22)19-24-12-6-3-7-13-24)51-33(55)27(15-9-17-46-39(43)44)49-32(54)25(40)18-23-10-4-2-5-11-23/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,57)(H,48,53)(H,49,54)(H,50,58)(H,51,55)(H,52,56)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25-,26-,27-,28-,29-,30-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244998
PNG
(CHEMBL4064541)
Show SMILES C[C@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C39H57N13O8S2/c1-22(47-32(54)25(40)14-8-16-45-38(41)42)31(53)51-29-20-61-62-21-30(37(59)60)52-35(57)28(19-24-12-6-3-7-13-24)50-34(56)27(18-23-10-4-2-5-11-23)49-33(55)26(48-36(29)58)15-9-17-46-39(43)44/h2-7,10-13,22,25-30H,8-9,14-21,40H2,1H3,(H,47,54)(H,48,58)(H,49,55)(H,50,56)(H,51,53)(H,52,57)(H,59,60)(H4,41,42,45)(H4,43,44,46)/t22-,25+,26-,27-,28-,29-,30-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4


(Homo sapiens (Human))		BDBM50244999
PNG
(CHEMBL4094209)
Show SMILES C[C@H](NC(=O)CCCNC(N)=N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r|
Show InChI InChI=1S/C38H54N12O8S2/c1-22(45-30(51)15-9-17-44-38(41)42)31(52)49-28-20-59-60-21-29(36(57)58)50-34(55)27(19-24-12-6-3-7-13-24)48-33(54)26(18-23-10-4-2-5-11-23)47-32(53)25(46-35(28)56)14-8-16-43-37(39)40/h2-7,10-13,22,25-29H,8-9,14-21H2,1H3,(H,45,51)(H,46,56)(H,47,53)(H,48,54)(H,49,52)(H,50,55)(H,57,58)(H4,39,40,43)(H4,41,42,44)/t22-,25-,26-,27-,28-,29-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Universit£ di Napoli Federico II

Curated by ChEMBL


Assay Description
Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of PE-conjugated 12G5 antibody binding

J Med Chem 61: 2910-2923 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01830
BindingDB Entry DOI: 10.7270/Q2G44SPB
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8422
PNG
((5Z)-3-(furan-2-ylmethyl)-5-{[5-(4-nitrophenyl)fur...)
Show SMILES O=C1N(Cc2ccco2)C(=S)S\C1=C/c1ccc(o1)-c1ccc(cc1)N(=O)=O
Show InChI InChI=1S/C19H12N2O5S2/c22-18-17(28-19(27)20(18)11-15-2-1-9-25-15)10-14-7-8-16(26-14)12-3-5-13(6-4-12)21(23)24/h1-10H,11H2/b17-10-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.26E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8421
PNG
(3-[(5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2N(=O)=O)C1=O
Show InChI InChI=1S/C17H12N2O6S2/c20-15(21)7-8-18-16(22)14(27-17(18)26)9-10-5-6-13(25-10)11-3-1-2-4-12(11)19(23)24/h1-6,9H,7-8H2,(H,20,21)/b14-9-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.28E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8420
PNG
(4-[(5Z)-5-{[5-(3-nitrophenyl)furan-2-yl]methyliden...)
Show SMILES OC(=O)CCCN1C(=S)S\C(=C/c2ccc(o2)-c2cccc(c2)N(=O)=O)C1=O
Show InChI InChI=1S/C18H14N2O6S2/c21-16(22)5-2-8-19-17(23)15(28-18(19)27)10-13-6-7-14(26-13)11-3-1-4-12(9-11)20(24)25/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,22)/b15-10-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.00E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50223446
PNG
(CHEMBL389147 | c[Tyr-Tyr-Asp-Glu-Gly-Leu-Glu-Glu]-...)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C45H59N9O17/c1-22(2)17-30-42(68)52-29(13-16-37(61)62)41(67)50-27(39(46)65)11-14-34(57)48-31(18-23-3-7-25(55)8-4-23)43(69)53-32(19-24-5-9-26(56)10-6-24)44(70)54-33(20-38(63)64)45(71)51-28(12-15-36(59)60)40(66)47-21-35(58)49-30/h3-10,22,27-33,55-56H,11-21H2,1-2H3,(H2,46,65)(H,47,66)(H,48,57)(H,49,58)(H,50,67)(H,51,71)(H,52,68)(H,53,69)(H,54,70)(H,59,60)(H,61,62)(H,63,64)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.30E+4n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 domain 1 to 3 by competitive binding assay

J Med Chem 53: 4428-40 (2010)


Article DOI: 10.1021/jm1002167
BindingDB Entry DOI: 10.7270/Q2JM29SK
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50319610
PNG
(CHEMBL1082940 | c[YYAEGLEE]-NH2)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O |r|
Show InChI InChI=1S/C44H59N9O15/c1-22(2)18-31-43(67)52-30(14-17-37(60)61)41(65)50-28(38(45)62)12-15-34(56)48-32(19-24-4-8-26(54)9-5-24)44(68)53-33(20-25-6-10-27(55)11-7-25)42(66)47-23(3)39(63)51-29(13-16-36(58)59)40(64)46-21-35(57)49-31/h4-11,22-23,28-33,54-55H,12-21H2,1-3H3,(H2,45,62)(H,46,64)(H,47,66)(H,48,56)(H,49,57)(H,50,65)(H,51,63)(H,52,67)(H,53,68)(H,58,59)(H,60,61)/t23-,28-,29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.50E+4n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 domain 1 to 3 by competitive binding assay

J Med Chem 53: 4428-40 (2010)


Article DOI: 10.1021/jm1002167
BindingDB Entry DOI: 10.7270/Q2JM29SK
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8419
PNG
((5Z)-5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-...)
Show SMILES O=C1N(CCc2ccccc2)C(=S)S\C1=C/c1ccc(o1)-c1ccccc1N(=O)=O
Show InChI InChI=1S/C22H16N2O4S2/c25-21-20(30-22(29)23(21)13-12-15-6-2-1-3-7-15)14-16-10-11-19(28-16)17-8-4-5-9-18(17)24(26)27/h1-11,14H,12-13H2/b20-14-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.19E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50223446
PNG
(CHEMBL389147 | c[Tyr-Tyr-Asp-Glu-Gly-Leu-Glu-Glu]-...)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O
Show InChI InChI=1S/C45H59N9O17/c1-22(2)17-30-42(68)52-29(13-16-37(61)62)41(67)50-27(39(46)65)11-14-34(57)48-31(18-23-3-7-25(55)8-4-23)43(69)53-32(19-24-5-9-26(56)10-6-24)44(70)54-33(20-38(63)64)45(71)51-28(12-15-36(59)60)40(66)47-21-35(58)49-30/h3-10,22,27-33,55-56H,11-21H2,1-2H3,(H2,46,65)(H,47,66)(H,48,57)(H,49,58)(H,50,67)(H,51,71)(H,52,68)(H,53,69)(H,54,70)(H,59,60)(H,61,62)(H,63,64)/t27-,28-,29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.20E+4n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 extracellular domain by competitive binding assay

J Med Chem 53: 4428-40 (2010)


Article DOI: 10.1021/jm1002167
BindingDB Entry DOI: 10.7270/Q2JM29SK
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 1


(Homo sapiens (Human))		BDBM50319610
PNG
(CHEMBL1082940 | c[YYAEGLEE]-NH2)
Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CC[C@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(N)=O |r|
Show InChI InChI=1S/C44H59N9O15/c1-22(2)18-31-43(67)52-30(14-17-37(60)61)41(65)50-28(38(45)62)12-15-34(56)48-32(19-24-4-8-26(54)9-5-24)44(68)53-33(20-25-6-10-27(55)11-7-25)42(66)47-23(3)39(63)51-29(13-16-36(58)59)40(64)46-21-35(57)49-31/h4-11,22-23,28-33,54-55H,12-21H2,1-3H3,(H2,45,62)(H,46,64)(H,47,66)(H,48,56)(H,49,57)(H,50,65)(H,51,63)(H,52,67)(H,53,68)(H,58,59)(H,60,61)/t23-,28-,29-,30-,31-,32-,33-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Inhibition of biotinylated VEGF165 binding to human recombinant VEGFR1 extracellular domain by competitive binding assay

J Med Chem 53: 4428-40 (2010)


Article DOI: 10.1021/jm1002167
BindingDB Entry DOI: 10.7270/Q2JM29SK
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8418
PNG
((5Z)-3-(furan-2-ylmethyl)-5-{[5-(3-nitrophenyl)fur...)
Show SMILES O=C1N(Cc2ccco2)C(=S)S\C1=C/c1ccc(o1)-c1cccc(c1)N(=O)=O
Show InChI InChI=1S/C19H12N2O5S2/c22-18-17(28-19(27)20(18)11-15-5-2-8-25-15)10-14-6-7-16(26-14)12-3-1-4-13(9-12)21(23)24/h1-10H,11H2/b17-10-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.63E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8417
PNG
((5Z)-3-(4-hydroxyphenyl)-5-{[5-(4-nitrophenyl)fura...)
Show SMILES Oc1ccc(cc1)N1C(=S)S\C(=C/c2ccc(o2)-c2ccc(cc2)N(=O)=O)C1=O
Show InChI InChI=1S/C20H12N2O5S2/c23-15-7-5-13(6-8-15)21-19(24)18(29-20(21)28)11-16-9-10-17(27-16)12-1-3-14(4-2-12)22(25)26/h1-11,23H/b18-11-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.77E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.00E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 4.00E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))		BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.60E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Lethal factor


(Bacillus anthracis)		BDBM8416
PNG
((5Z)-5-{[5-(4-fluorophenyl)furan-2-yl]methylidene}...)
Show SMILES Fc1ccc(cc1)-c1ccc(\C=C2/SC(=S)N(CC=C)C2=O)o1
Show InChI InChI=1S/C17H12FNO2S2/c1-2-9-19-16(20)15(23-17(19)22)10-13-7-8-14(21-13)11-3-5-12(18)6-4-11/h2-8,10H,1,9H2/b15-10-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.00E+4n/an/an/an/a7.422



Burnham Institute for Medical Research



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...

Proc Natl Acad Sci U S A 102: 9499-504 (2005)


Article DOI: 10.1073/pnas.0502733102
BindingDB Entry DOI: 10.7270/Q2TM78BQ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))		BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.50E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))		BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...

J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 83 total )  |  Next  |  Last  >>
Jump to: