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Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'neffe' and Initial = 'at'   
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
Calpain-2


(Ovis aries (sheep))
BDBM25891
PNG
((2S)-2-[(5-formyl-1H-pyrrol-2-yl)formamido]-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H25N3O4/c1-10(2)7-13(9-22)19-17(24)15(11(3)4)20-16(23)14-6-5-12(8-21)18-14/h5-6,8-11,13,15,18H,7H2,1-4H3,(H,19,24)(H,20,23)/t13-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 25n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25890
PNG
((2S)-2-[(5-formylthiophen-2-yl)formamido]-3-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H24N2O4S/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 85n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25892
PNG
((2S)-2-[(4-formyl-1H-pyrrol-2-yl)formamido]-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(C=O)c[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H25N3O4/c1-10(2)5-13(9-22)19-17(24)15(11(3)4)20-16(23)14-6-12(8-21)7-18-14/h6-11,13,15,18H,5H2,1-4H3,(H,19,24)(H,20,23)/t13-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25889
PNG
((2S)-2-[(5-formylfuran-2-yl)formamido]-3-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)o1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H24N2O5/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25887
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H24N2O3S/c1-10(2)8-12(9-19)17-16(21)14(11(3)4)18-15(20)13-6-5-7-22-13/h5-7,9-12,14H,8H2,1-4H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25894
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H27N3O3/c1-10(2)8-13(9-21)19-17(23)15(11(3)4)20-16(22)14-7-6-12(5)18-14/h6-7,9-11,13,15,18H,8H2,1-5H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25886
PNG
((2S)-2-(furan-2-ylformamido)-3-methyl-N-[(2S)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-12(9-19)17-16(21)14(11(3)4)18-15(20)13-6-5-7-22-13/h5-7,9-12,14H,8H2,1-4H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 135n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25895
PNG
(N-heterocyclic dipeptide aldehyde, 13 | methyl 5-{...)
Show SMILES COC(=O)c1ccc([nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C18H27N3O5/c1-10(2)8-12(9-22)19-17(24)15(11(3)4)21-16(23)13-6-7-14(20-13)18(25)26-5/h6-7,9-12,15,20H,8H2,1-5H3,(H,19,24)(H,21,23)/t12-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 140n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25893
PNG
((2S)-2-[(5-formyl-1-methyl-1H-pyrrol-2-yl)formamid...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C)C=O |r|
Show InChI InChI=1S/C18H27N3O4/c1-11(2)8-13(9-22)19-18(25)16(12(3)4)20-17(24)15-7-6-14(10-23)21(15)5/h6-7,9-13,16H,8H2,1-5H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25893
PNG
((2S)-2-[(5-formyl-1-methyl-1H-pyrrol-2-yl)formamid...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C)C=O |r|
Show InChI InChI=1S/C18H27N3O4/c1-11(2)8-13(9-22)19-18(25)16(12(3)4)20-17(24)15-7-6-14(10-23)21(15)5/h6-7,9-13,16H,8H2,1-5H3,(H,19,25)(H,20,24)/t13-,16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 150n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25895
PNG
(N-heterocyclic dipeptide aldehyde, 13 | methyl 5-{...)
Show SMILES COC(=O)c1ccc([nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C=O |r|
Show InChI InChI=1S/C18H27N3O5/c1-10(2)8-12(9-22)19-17(24)15(11(3)4)21-16(23)13-6-7-14(20-13)18(25)26-5/h6-7,9-12,15,20H,8H2,1-5H3,(H,19,24)(H,21,23)/t12-,15-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 290n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25891
PNG
((2S)-2-[(5-formyl-1H-pyrrol-2-yl)formamido]-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H25N3O4/c1-10(2)7-13(9-22)19-17(24)15(11(3)4)20-16(23)14-6-5-12(8-21)18-14/h5-6,8-11,13,15,18H,7H2,1-4H3,(H,19,24)(H,20,23)/t13-,15-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 290n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-2


(Ovis aries (sheep))
BDBM25888
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H25N3O3/c1-10(2)8-12(9-20)18-16(22)14(11(3)4)19-15(21)13-6-5-7-17-13/h5-7,9-12,14,17H,8H2,1-4H3,(H,18,22)(H,19,21)/t12-,14-/m0/s1
PDB
MMDB

KEGG

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 315n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25894
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C)[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H27N3O3/c1-10(2)8-13(9-21)19-17(23)15(11(3)4)20-16(22)14-7-6-12(5)18-14/h6-7,9-11,13,15,18H,8H2,1-5H3,(H,19,23)(H,20,22)/t13-,15-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 340n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25890
PNG
((2S)-2-[(5-formylthiophen-2-yl)formamido]-3-methyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)s1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H24N2O4S/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 440n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25892
PNG
((2S)-2-[(4-formyl-1H-pyrrol-2-yl)formamido]-3-meth...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc(C=O)c[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H25N3O4/c1-10(2)5-13(9-22)19-17(24)15(11(3)4)20-16(23)14-6-12(8-21)7-18-14/h6-11,13,15,18H,5H2,1-4H3,(H,19,24)(H,20,23)/t13-,15-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 530n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25888
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc[nH]1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H25N3O3/c1-10(2)8-12(9-20)18-16(22)14(11(3)4)19-15(21)13-6-5-7-17-13/h5-7,9-12,14,17H,8H2,1-4H3,(H,18,22)(H,19,21)/t12-,14-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25887
PNG
((2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccs1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H24N2O3S/c1-10(2)8-12(9-19)17-16(21)14(11(3)4)18-15(20)13-6-5-7-22-13/h5-7,9-12,14H,8H2,1-4H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 680n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25886
PNG
((2S)-2-(furan-2-ylformamido)-3-methyl-N-[(2S)-4-me...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccco1)C(C)C)C=O |r|
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-12(9-19)17-16(21)14(11(3)4)18-15(20)13-6-5-7-22-13/h5-7,9-12,14H,8H2,1-4H3,(H,17,21)(H,18,20)/t12-,14-/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 790n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
Calpain-1


(Ovis aries (sheep))
BDBM25889
PNG
((2S)-2-[(5-formylfuran-2-yl)formamido]-3-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(C=O)o1)C(C)C)C=O |r|
Show InChI InChI=1S/C17H24N2O5/c1-10(2)7-12(8-20)18-17(23)15(11(3)4)19-16(22)14-6-5-13(9-21)24-14/h5-6,8-12,15H,7H2,1-4H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
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n/an/a 960n/an/an/an/a7.525



University of Canterbury



Assay Description
Calpain inhibition assays were performed in 96-well black plates. The reaction was initiated by the addition of substrate solution. The progress of t...


Bioorg Med Chem 16: 6911-23 (2008)


Article DOI: 10.1016/j.bmc.2008.05.048
BindingDB Entry DOI: 10.7270/Q2C53J5R
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217020
PNG
(CHEMBL231224 | adamantan-1-yl-carbamic acid (S)-2-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)COC(=O)NC12CC3CC(CC(C3)C1)C2 |THB:48:49:52:56.54.55,54:53:50:56.55.57,54:55:52.53.58:50,57:55:52:58.49.50,57:49:52:56.54.55|
Show InChI InChI=1S/C43H63N7O9/c1-25(2)37(49-39(54)34(11-7-8-14-44)47-36(53)24-58-33-13-12-31-9-5-6-10-32(31)18-33)40(55)45-22-35(52)48-38(27(4)51)41(56)46-26(3)23-59-42(57)50-43-19-28-15-29(20-43)17-30(16-28)21-43/h5-6,9-10,12-13,18,25-30,34,37-38,51H,7-8,11,14-17,19-24,44H2,1-4H3,(H,45,55)(H,46,56)(H,47,53)(H,48,52)(H,49,54)(H,50,57)/t26-,27+,28?,29?,30?,34-,37-,38-,43?/m0/s1
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n/an/an/a 8.00E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217021
PNG
(CHEMBL388209 | tert-butyl-carbamic acid (S)-2-{(2S...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)COC(=O)NC(C)(C)C
Show InChI InChI=1S/C37H57N7O9/c1-22(2)31(34(49)39-19-29(46)42-32(24(4)45)35(50)40-23(3)20-53-36(51)44-37(5,6)7)43-33(48)28(14-10-11-17-38)41-30(47)21-52-27-16-15-25-12-8-9-13-26(25)18-27/h8-9,12-13,15-16,18,22-24,28,31-32,45H,10-11,14,17,19-21,38H2,1-7H3,(H,39,49)(H,40,50)(H,41,47)(H,42,46)(H,43,48)(H,44,51)/t23-,24+,28-,31-,32-/m0/s1
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n/an/an/a 2.00E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217022
PNG
(CHEMBL388207 | O-((S)-1-((2S,3R)-2-(2-((S)-2-((S)-...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=S)NC1CC1
Show InChI InChI=1S/C38H55N7O8S/c1-23(2)33(44-35(49)30(12-6-7-17-39)42-32(48)22-52-29-16-13-25-9-4-5-10-26(25)19-29)36(50)40-20-31(47)43-34(24(3)46)37(51)45-18-8-11-28(45)21-53-38(54)41-27-14-15-27/h4-5,9-10,13,16,19,23-24,27-28,30,33-34,46H,6-8,11-12,14-15,17-18,20-22,39H2,1-3H3,(H,40,50)(H,41,54)(H,42,48)(H,43,47)(H,44,49)/t24-,28+,30+,33+,34+/m1/s1
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n/an/an/a 2.70E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217025
PNG
(((S)-1-((2S,3R)-2-(2-((S)-2-((S)-6-amino-2-(2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=O)NC1CCCCC1
Show InChI InChI=1S/C41H61N7O9/c1-26(2)36(47-38(52)33(17-9-10-20-42)45-35(51)25-56-32-19-18-28-12-7-8-13-29(28)22-32)39(53)43-23-34(50)46-37(27(3)49)40(54)48-21-11-16-31(48)24-57-41(55)44-30-14-5-4-6-15-30/h7-8,12-13,18-19,22,26-27,30-31,33,36-37,49H,4-6,9-11,14-17,20-21,23-25,42H2,1-3H3,(H,43,53)(H,44,55)(H,45,51)(H,46,50)(H,47,52)/t27-,31+,33+,36+,37+/m1/s1
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n/an/an/a 3.50E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217023
PNG
((S)-2-((2S,3R)-2-(2-((S)-2-((S)-6-amino-2-(2-(quin...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1cccc2cccnc12)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)COC(=O)NC(C)(C)C
Show InChI InChI=1S/C36H56N8O9/c1-21(2)29(33(49)39-18-27(46)42-30(23(4)45)34(50)40-22(3)19-53-35(51)44-36(5,6)7)43-32(48)25(14-8-9-16-37)41-28(47)20-52-26-15-10-12-24-13-11-17-38-31(24)26/h10-13,15,17,21-23,25,29-30,45H,8-9,14,16,18-20,37H2,1-7H3,(H,39,49)(H,40,50)(H,41,47)(H,42,46)(H,43,48)(H,44,51)/t22-,23+,25-,29-,30-/m0/s1
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n/an/an/a 1.30E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217026
PNG
(CHEMBL230798 | tert-Butyl-carbamic acid (S)-1-{(2S...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1COC(=O)NC(C)(C)C
Show InChI InChI=1S/C39H59N7O9/c1-24(2)33(44-35(50)30(15-9-10-18-40)42-32(49)23-54-29-17-16-26-12-7-8-13-27(26)20-29)36(51)41-21-31(48)43-34(25(3)47)37(52)46-19-11-14-28(46)22-55-38(53)45-39(4,5)6/h7-8,12-13,16-17,20,24-25,28,30,33-34,47H,9-11,14-15,18-19,21-23,40H2,1-6H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)(H,45,53)/t25-,28-,30-,33-,34-/m0/s1
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n/an/an/a 6.00E+3n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217028
PNG
(CHEMBL388208 | ethyl 2-((((S)-1-((2S,3R)-2-(2-((S)...)
Show SMILES CCOC(=O)CNC(=O)OC[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(C)C)[C@@H](C)O
Show InChI InChI=1S/C39H57N7O11/c1-5-55-33(50)21-42-39(54)57-22-28-13-10-18-46(28)38(53)35(25(4)47)44-31(48)20-41-37(52)34(24(2)3)45-36(51)30(14-8-9-17-40)43-32(49)23-56-29-16-15-26-11-6-7-12-27(26)19-29/h6-7,11-12,15-16,19,24-25,28,30,34-35,47H,5,8-10,13-14,17-18,20-23,40H2,1-4H3,(H,41,52)(H,42,54)(H,43,49)(H,44,48)(H,45,51)/t25-,28+,30+,34+,35+/m1/s1
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n/an/an/a 2.60E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217027
PNG
(((S)-1-((2S,3R)-2-(2-((S)-2-((S)-6-amino-2-(2-(nap...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=O)NC1CCCC1
Show InChI InChI=1S/C40H59N7O9/c1-25(2)35(46-37(51)32(16-8-9-19-41)44-34(50)24-55-31-18-17-27-11-4-5-12-28(27)21-31)38(52)42-22-33(49)45-36(26(3)48)39(53)47-20-10-15-30(47)23-56-40(54)43-29-13-6-7-14-29/h4-5,11-12,17-18,21,25-26,29-30,32,35-36,48H,6-10,13-16,19-20,22-24,41H2,1-3H3,(H,42,52)(H,43,54)(H,44,50)(H,45,49)(H,46,51)/t26-,30+,32+,35+,36+/m1/s1
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n/an/an/a 1.60E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217019
PNG
(((S)-1-((2S,3R)-2-(2-((S)-2-((S)-6-amino-2-(2-(qui...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1cccc2cccnc12)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1COC(=O)NC(C)(C)C
Show InChI InChI=1S/C38H58N8O9/c1-23(2)31(44-34(50)27(15-7-8-17-39)42-30(49)22-54-28-16-9-12-25-13-10-18-40-33(25)28)35(51)41-20-29(48)43-32(24(3)47)36(52)46-19-11-14-26(46)21-55-37(53)45-38(4,5)6/h9-10,12-13,16,18,23-24,26-27,31-32,47H,7-8,11,14-15,17,19-22,39H2,1-6H3,(H,41,51)(H,42,49)(H,43,48)(H,44,50)(H,45,53)/t24-,26+,27+,31+,32+/m1/s1
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n/an/an/a 2.60E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50217029
PNG
((S)-2-((2S,3S)-2-(2-((S)-2-((S)-6-amino-2-(2-(naph...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)COc1ccc2ccccc2c1)C(=O)NCC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](C)COC(=O)NC1CCCC1
Show InChI InChI=1S/C38H57N7O9/c1-23(2)33(45-35(49)30(15-9-10-18-39)43-32(48)22-53-29-17-16-26-11-5-6-12-27(26)19-29)36(50)40-20-31(47)44-34(25(4)46)37(51)41-24(3)21-54-38(52)42-28-13-7-8-14-28/h5-6,11-12,16-17,19,23-25,28,30,33-34,46H,7-10,13-15,18,20-22,39H2,1-4H3,(H,40,50)(H,41,51)(H,42,52)(H,43,48)(H,44,47)(H,45,49)/t24-,25-,30-,33-,34-/m0/s1
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n/an/an/a 6.20E+4n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair
T-cell surface antigen CD4


(Homo sapiens (Human))
BDBM50371093
PNG
(CHEMBL1791396)
Show SMILES CSCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C53H84N14O14S/c1-27(2)22-38(53(80)81)64-50(77)39-15-11-20-67(39)52(79)44(29(5)68)65-42(71)26-59-51(78)43(28(3)4)66-48(75)34(14-9-10-19-54)61-46(73)35(16-17-40(56)69)62-49(76)37(23-30-25-58-33-13-8-7-12-31(30)33)63-47(74)36(18-21-82-6)60-45(72)32(55)24-41(57)70/h7-8,12-13,25,27-29,32,34-39,43-44,58,68H,9-11,14-24,26,54-55H2,1-6H3,(H2,56,69)(H2,57,70)(H,59,78)(H,60,72)(H,61,73)(H,62,76)(H,63,74)(H,64,77)(H,65,71)(H,66,75)(H,80,81)/t29-,32-,34-,35-,36-,37-,38-,39-,43-,44-/m0/s1
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n/an/an/a 6.00E+6n/an/an/an/an/a



University of Hamburg

Curated by ChEMBL


Assay Description
Binding affinity to CD4 by SPR assay


J Med Chem 50: 3482-8 (2007)


Article DOI: 10.1021/jm070206b
BindingDB Entry DOI: 10.7270/Q2Q2412N
More data for this
Ligand-Target Pair