BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 44 hits with Last Name = 'thomas' and Initial = 'be'   
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
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125708
PNG
(1-(3,5-Dichloro-phenyl)-3-{3-[3-(3,5-dichloro-phen...)
Show SMILES Clc1cc(Cl)cc(NC(=S)Nc2cccc(NC(=S)Nc3cc(Cl)cc(Cl)c3)c2)c1
Show InChI InChI=1S/C20H14Cl4N4S2/c21-11-4-12(22)7-17(6-11)27-19(29)25-15-2-1-3-16(10-15)26-20(30)28-18-8-13(23)5-14(24)9-18/h1-10H,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 480n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125717
PNG
(1-{2,4-Dibromo-5-[3-(4-iodo-phenyl)-ureido]-phenyl...)
Show SMILES Brc1cc(Br)c(NC(=O)Nc2ccc(I)cc2)cc1NC(=O)Nc1ccc(I)cc1
Show InChI InChI=1S/C20H14Br2I2N4O2/c21-15-9-16(22)18(28-20(30)26-14-7-3-12(24)4-8-14)10-17(15)27-19(29)25-13-5-1-11(23)2-6-13/h1-10H,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125729
PNG
(3,5-Dichloro-N-{3-[3-(2,4-dibromo-phenyl)-ureido]-...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)Nc2ccc(Br)cc2Br)c1
Show InChI InChI=1S/C20H13Br2Cl2N3O2/c21-12-4-5-18(17(22)8-12)27-20(29)26-16-3-1-2-15(10-16)25-19(28)11-6-13(23)9-14(24)7-11/h1-10H,(H,25,28)(H2,26,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 620n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125714
PNG
(3,5-Dichloro-N-{3-[3-(3,5-dichloro-phenyl)-ureido]...)
Show SMILES Clc1cc(Cl)cc(NC(=O)Nc2cccc(NC(=O)c3cc(Cl)cc(Cl)c3)c2)c1
Show InChI InChI=1S/C20H13Cl4N3O2/c21-12-4-11(5-13(22)6-12)19(28)25-16-2-1-3-17(10-16)26-20(29)27-18-8-14(23)7-15(24)9-18/h1-10H,(H,25,28)(H2,26,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 690n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125731
PNG
(3,5-Dichloro-N-[3-(3,3-diphenyl-propionylamino)-ph...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)CC(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C28H22Cl2N2O2/c29-22-14-21(15-23(30)16-22)28(34)32-25-13-7-12-24(17-25)31-27(33)18-26(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-17,26H,18H2,(H,31,33)(H,32,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125720
PNG
(3,5-Dichloro-N-[3-(2-naphthalen-2-yl-acetylamino)-...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)Cc2ccc3ccccc3c2)c1
Show InChI InChI=1S/C25H18Cl2N2O2/c26-20-12-19(13-21(27)14-20)25(31)29-23-7-3-6-22(15-23)28-24(30)11-16-8-9-17-4-1-2-5-18(17)10-16/h1-10,12-15H,11H2,(H,28,30)(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 880n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125716
PNG
(3,5-dichloro-N-{3-[(3,5-dichlorobenzoyl)amino]phen...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C20H12Cl4N2O2/c21-13-4-11(5-14(22)8-13)19(27)25-17-2-1-3-18(10-17)26-20(28)12-6-15(23)9-16(24)7-12/h1-10H,(H,25,27)(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 930n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125706
PNG
(3,5-Dichloro-N-{3-[3-(4-trifluoromethyl-phenyl)-ur...)
Show SMILES FC(F)(F)c1ccc(NC(=O)Nc2cccc(NC(=O)c3cc(Cl)cc(Cl)c3)c2)cc1
Show InChI InChI=1S/C21H14Cl2F3N3O2/c22-14-8-12(9-15(23)10-14)19(30)27-17-2-1-3-18(11-17)29-20(31)28-16-6-4-13(5-7-16)21(24,25)26/h1-11H,(H,27,30)(H2,28,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 940n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125718
PNG
(1,3-di(5-chloro-2-methylsulfonylphenylcarboxamido)...)
Show SMILES CS(=O)(=O)c1ccc(Cl)cc1C(=O)Nc1cccc(NC(=O)c2cc(Cl)ccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C22H18Cl2N2O6S2/c1-33(29,30)19-8-6-13(23)10-17(19)21(27)25-15-4-3-5-16(12-15)26-22(28)18-11-14(24)7-9-20(18)34(2,31)32/h3-12H,1-2H3,(H,25,27)(H,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125721
PNG
(3,5-Dichloro-N-[3-(2-naphthalen-1-yl-acetylamino)-...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1
Show InChI InChI=1S/C25H18Cl2N2O2/c26-19-11-18(12-20(27)14-19)25(31)29-22-9-4-8-21(15-22)28-24(30)13-17-7-3-6-16-5-1-2-10-23(16)17/h1-12,14-15H,13H2,(H,28,30)(H,29,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125715
PNG
(3,5-Dichloro-N-[3-(3-phenyl-ureido)-phenyl]-benzam...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)Nc2ccccc2)c1
Show InChI InChI=1S/C20H15Cl2N3O2/c21-14-9-13(10-15(22)11-14)19(26)23-17-7-4-8-18(12-17)25-20(27)24-16-5-2-1-3-6-16/h1-12H,(H,23,26)(H2,24,25,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.18E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125719
PNG
(3,5-Dichloro-N-{3-[3-(2-ethyl-phenyl)-ureido]-phen...)
Show SMILES CCc1ccccc1NC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H19Cl2N3O2/c1-2-14-6-3-4-9-20(14)27-22(29)26-19-8-5-7-18(13-19)25-21(28)15-10-16(23)12-17(24)11-15/h3-13H,2H2,1H3,(H,25,28)(H2,26,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.41E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125722
PNG
(1-Naphthalen-1-ylmethyl-3-[3-(3-naphthalen-1-ylmet...)
Show SMILES O=C(NCc1cccc2ccccc12)Nc1cccc(NC(=O)NCc2cccc3ccccc23)c1
Show InChI InChI=1S/C30H26N4O2/c35-29(31-19-23-12-5-10-21-8-1-3-16-27(21)23)33-25-14-7-15-26(18-25)34-30(36)32-20-24-13-6-11-22-9-2-4-17-28(22)24/h1-18H,19-20H2,(H2,31,33,35)(H2,32,34,36)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 1.92E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125724
PNG
(3,5-Dichloro-N-{3-[3-(2-methyl-benzyl)-ureido]-phe...)
Show SMILES Cc1ccccc1CNC(=O)Nc1cccc(NC(=O)c2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C22H19Cl2N3O2/c1-14-5-2-3-6-15(14)13-25-22(29)27-20-8-4-7-19(12-20)26-21(28)16-9-17(23)11-18(24)10-16/h2-12H,13H2,1H3,(H,26,28)(H2,25,27,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.12E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125709
PNG
(1-{2,4-Dibromo-5-[3-(4-dimethylamino-phenyl)-ureid...)
Show SMILES CN(C)c1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(cc3)N(C)C)c(Br)cc2Br)cc1
Show InChI InChI=1S/C24H26Br2N6O2/c1-31(2)17-9-5-15(6-10-17)27-23(33)29-21-14-22(20(26)13-19(21)25)30-24(34)28-16-7-11-18(12-8-16)32(3)4/h5-14H,1-4H3,(H2,27,29,33)(H2,28,30,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.90E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125732
PNG
(1-(3,5-Dichloro-phenyl)-3-{3-[3-(3,5-dichloro-phen...)
Show SMILES Clc1cc(Cl)cc(NC(=O)Nc2cccc(NC(=O)Nc3cc(Cl)cc(Cl)c3)c2)c1
Show InChI InChI=1S/C20H14Cl4N4O2/c21-11-4-12(22)7-17(6-11)27-19(29)25-15-2-1-3-16(10-15)26-20(30)28-18-8-13(23)5-14(24)9-18/h1-10H,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 2.95E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125713
PNG
(CHEMBL276713 | N-[3-(3-Benzyl-ureido)-phenyl]-3,5-...)
Show SMILES Clc1cc(Cl)cc(c1)C(=O)Nc1cccc(NC(=O)NCc2ccccc2)c1
Show InChI InChI=1S/C21H17Cl2N3O2/c22-16-9-15(10-17(23)11-16)20(27)25-18-7-4-8-19(12-18)26-21(28)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,25,27)(H2,24,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.35E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125728
PNG
(CHEMBL13550 | N-(3,5-dichlorophenyl)-N'-{3-[({[(3,...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NCc2cccc(CNC(=O)Nc3cc(Cl)cc(Cl)c3)c2)c1
Show InChI InChI=1S/C22H18Cl4N4O2/c23-15-5-16(24)8-19(7-15)29-21(31)27-11-13-2-1-3-14(4-13)12-28-22(32)30-20-9-17(25)6-18(26)10-20/h1-10H,11-12H2,(H2,27,29,31)(H2,28,30,32)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 3.95E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125707
PNG
(1-Isoxazol-3-yl-3-[3-(3-isoxazol-3-yl-ureido)-phen...)
Show SMILES O=C(Nc1ccon1)Nc1cccc(NC(=O)Nc2ccon2)c1
Show InChI InChI=1S/C14H12N6O4/c21-13(17-11-4-6-23-19-11)15-9-2-1-3-10(8-9)16-14(22)18-12-5-7-24-20-12/h1-8H,(H2,15,17,19,21)(H2,16,18,20,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 4.00E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125727
PNG
(1-(3,5-Dichloro-phenyl)-3-{3-[3-(3,5-dichloro-phen...)
Show SMILES Clc1cc(Cl)cc(NC(=O)NC2CCCC(C2)NC(=O)Nc2cc(Cl)cc(Cl)c2)c1
Show InChI InChI=1S/C20H20Cl4N4O2/c21-11-4-12(22)7-17(6-11)27-19(29)25-15-2-1-3-16(10-15)26-20(30)28-18-8-13(23)5-14(24)9-18/h4-9,15-16H,1-3,10H2,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 4.20E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125710
PNG
(1-Naphthalen-1-yl-3-[3-(3-naphthalen-1-yl-ureido)-...)
Show SMILES O=C(NC1CCCC(C1)NC(=O)Nc1cccc2ccccc12)Nc1cccc2ccccc12
Show InChI InChI=1S/C28H28N4O2/c33-27(31-25-16-5-10-19-8-1-3-14-23(19)25)29-21-12-7-13-22(18-21)30-28(34)32-26-17-6-11-20-9-2-4-15-24(20)26/h1-6,8-11,14-17,21-22H,7,12-13,18H2,(H2,29,31,33)(H2,30,32,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 4.55E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125712
PNG
(1-(2,2-Diphenyl-ethyl)-3-{3-[3-(2,2-diphenyl-ethyl...)
Show SMILES O=C(NCC(c1ccccc1)c1ccccc1)Nc1cccc(NC(=O)NCC(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C36H34N4O2/c41-35(37-25-33(27-14-5-1-6-15-27)28-16-7-2-8-17-28)39-31-22-13-23-32(24-31)40-36(42)38-26-34(29-18-9-3-10-19-29)30-20-11-4-12-21-30/h1-24,33-34H,25-26H2,(H2,37,39,41)(H2,38,40,42)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 4.85E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125723
PNG
(1-(2,4-Dibromo-phenyl)-3-{3-[3-(2,4-dibromo-phenyl...)
Show SMILES Brc1ccc(NC(=O)NC2CCCC(C2)NC(=O)Nc2ccc(Br)cc2Br)c(Br)c1
Show InChI InChI=1S/C20H20Br4N4O2/c21-11-4-6-17(15(23)8-11)27-19(29)25-13-2-1-3-14(10-13)26-20(30)28-18-7-5-12(22)9-16(18)24/h4-9,13-14H,1-3,10H2,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 5.09E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125725
PNG
(1,1'-(4,6-dibromo-1,3-phenylene)bis(3-(2-carbamoyl...)
Show SMILES NC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2C(N)=O)c(Br)cc1Br
Show InChI InChI=1S/C22H18Br2N6O4/c23-13-9-14(24)18(30-22(34)28-16-8-4-2-6-12(16)20(26)32)10-17(13)29-21(33)27-15-7-3-1-5-11(15)19(25)31/h1-10H,(H2,25,31)(H2,26,32)(H2,27,29,33)(H2,28,30,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents
Article
PubMed
n/an/a 5.90E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125730
PNG
(1-(2,4-Dibromo-phenyl)-3-{3-[3-(2,4-dibromo-phenyl...)
Show SMILES Brc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(Br)cc3Br)c2)c(Br)c1
Show InChI InChI=1S/C20H14Br4N4O2/c21-11-4-6-17(15(23)8-11)27-19(29)25-13-2-1-3-14(10-13)26-20(30)28-18-7-5-12(22)9-16(18)24/h1-10H,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125711
PNG
(1-(2,4-Dimethyl-phenyl)-3-{3-[3-(2,4-dimethyl-phen...)
Show SMILES Cc1ccc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(C)cc3C)c2)c(C)c1
Show InChI InChI=1S/C24H26N4O2/c1-15-8-10-21(17(3)12-15)27-23(29)25-19-6-5-7-20(14-19)26-24(30)28-22-11-9-16(2)13-18(22)4/h5-14H,1-4H3,(H2,25,27,29)(H2,26,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase A


(Rattus norvegicus)		BDBM50125726
PNG
(1-(3-Methoxy-phenyl)-3-{3-[3-(3-methoxy-phenyl)-ur...)
Show SMILES COc1cccc(NC(=O)NC2CCCC(C2)NC(=O)Nc2cccc(OC)c2)c1
Show InChI InChI=1S/C22H28N4O4/c1-29-19-10-4-8-17(13-19)25-21(27)23-15-6-3-7-16(12-15)24-22(28)26-18-9-5-11-20(14-18)30-2/h4-5,8-11,13-16H,3,6-7,12H2,1-2H3,(H2,23,25,27)(H2,24,26,28)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Guilford Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of the rotamase activity of cyclophilin A (CyPA)

J Med Chem 46: 1112-5 (2003)


Article DOI: 10.1021/jm020409u
BindingDB Entry DOI: 10.7270/Q2V1244X
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50450369
PNG
(SIALYL LEWIS X | Sialyl LeX | Sialyl lewis-x | sLe...)
Show SMILES [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]([C@H](O)CO)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](NC(C)=O)C=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)53-24(12(5-34)32-10(2)38)25(15(42)7-36)54-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)/t9-,12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27-,28-,29-,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 3.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against binding of Selectin E to human recombinant AGP (alpha-1 acid glycoprotein) containing sLex derivative

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096284
PNG
(2-{2-[6-(4-Benzyl-4-hydroxy-piperidin-1-ylmethyl)-...)
Show SMILES OC1C(CN2CCC(O)(Cc3ccccc3)CC2)OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C1O
Show InChI InChI=1S/C25H36N2O10/c28-19(26-16(24(34)35)6-7-20(29)30)12-17-21(31)23(33)22(32)18(37-17)14-27-10-8-25(36,9-11-27)13-15-4-2-1-3-5-15/h1-5,16-18,21-23,31-33,36H,6-14H2,(H,26,28)(H,29,30)(H,34,35)/t16-,17?,18?,21?,22?,23?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 1.60E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50111451
PNG
(2-[2-(3,4,5-Trihydroxy-6-{[2-(1-phenyl-ethylcarbam...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)NCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O)c1ccccc1
Show InChI InChI=1S/C29H35N3O11/c1-15(16-7-3-2-4-8-16)31-28(40)18-10-6-5-9-17(18)27(39)30-14-21-25(37)26(38)24(36)20(43-21)13-22(33)32-19(29(41)42)11-12-23(34)35/h2-10,15,19-21,24-26,36-38H,11-14H2,1H3,(H,30,39)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t15-,19+,20?,21?,24?,25?,26?/m1/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 2.50E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of P-selectin glycoprotein ligand 1 (PSGL-1) fusion protein to immobilized soluble P-selectin in a P-selectin assay.

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096291
PNG
(2-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-...)
Show SMILES OCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C13H21NO10/c15-4-7-11(20)12(21)10(19)6(24-7)3-8(16)14-5(13(22)23)1-2-9(17)18/h5-7,10-12,15,19-21H,1-4H2,(H,14,16)(H,17,18)(H,22,23)/t5-,6?,7?,10?,11?,12?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 3.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
Alpha-1-acid glycoprotein 1


(Homo sapiens (Human))		BDBM50111451
PNG
(2-[2-(3,4,5-Trihydroxy-6-{[2-(1-phenyl-ethylcarbam...)
Show SMILES C[C@@H](NC(=O)c1ccccc1C(=O)NCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O)c1ccccc1
Show InChI InChI=1S/C29H35N3O11/c1-15(16-7-3-2-4-8-16)31-28(40)18-10-6-5-9-17(18)27(39)30-14-21-25(37)26(38)24(36)20(43-21)13-22(33)32-19(29(41)42)11-12-23(34)35/h2-10,15,19-21,24-26,36-38H,11-14H2,1H3,(H,30,39)(H,31,40)(H,32,33)(H,34,35)(H,41,42)/t15-,19+,20?,21?,24?,25?,26?/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 5.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of E-selectin to human recombinant AGP (alpha-1 acid glycoprotein) in a E-selectin assay

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096293
PNG
(2-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-...)
Show SMILES OCC1OC(CC(=O)N[C@H](CC(O)=O)C(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C12H19NO10/c14-3-6-10(19)11(20)9(18)5(23-6)2-7(15)13-4(12(21)22)1-8(16)17/h4-6,9-11,14,18-20H,1-3H2,(H,13,15)(H,16,17)(H,21,22)/t4-,5?,6?,9?,10?,11?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 6.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096287
PNG
(5-({6-[(1,3-Dicarboxy-propylcarbamoyl)-methyl]-3,4...)
Show SMILES OC1C(CNc2cc(cc(c2)C(O)=O)C(O)=O)OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C1O
Show InChI InChI=1S/C21H26N2O13/c24-14(23-11(21(34)35)1-2-15(25)26)6-12-16(27)18(29)17(28)13(36-12)7-22-10-4-8(19(30)31)3-9(5-10)20(32)33/h3-5,11-13,16-18,22,27-29H,1-2,6-7H2,(H,23,24)(H,25,26)(H,30,31)(H,32,33)(H,34,35)/t11-,12?,13?,16?,17?,18?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 6.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096290
PNG
(2-(2-{6-[(1-Carbamoyl-2-phenyl-ethylamino)-methyl]...)
Show SMILES NC(=O)[C@H](Cc1ccccc1)NCC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C22H31N3O10/c23-21(32)13(8-11-4-2-1-3-5-11)24-10-15-19(30)20(31)18(29)14(35-15)9-16(26)25-12(22(33)34)6-7-17(27)28/h1-5,12-15,18-20,24,29-31H,6-10H2,(H2,23,32)(H,25,26)(H,27,28)(H,33,34)/t12-,13-,14?,15?,18?,19?,20?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
KEGG
PC cid
PC sid
UniChem
PubMed
n/an/a 6.70E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096289
PNG
(2-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahydro-...)
Show SMILES OCC1OC(CC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C13H21NO10/c15-4-7-11(20)12(21)10(19)6(24-7)3-8(16)14-5(13(22)23)1-2-9(17)18/h5-7,10-12,15,19-21H,1-4H2,(H,14,16)(H,17,18)(H,22,23)/t5-,6?,7?,10?,11?,12?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 7.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096292
PNG
(6-Amino-2-[2-(3,4,5-trihydroxy-6-hydroxymethyl-tet...)
Show SMILES NCCCC[C@@H](NC(=O)CC1OC(CO)C(O)C(O)C1O)C(O)=O
Show InChI InChI=1S/C14H26N2O8/c15-4-2-1-3-7(14(22)23)16-10(18)5-8-11(19)13(21)12(20)9(6-17)24-8/h7-9,11-13,17,19-21H,1-6,15H2,(H,16,18)(H,22,23)/t7-,8?,9?,11?,12?,13?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 7.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096286
PNG
(2-[2-(3,4,5-Trihydroxy-6-{[methyl-(3-methyl-cycloh...)
Show SMILES CC1CCCC(C1)N(C)CC1OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C1O
Show InChI InChI=1S/C21H36N2O9/c1-11-4-3-5-12(8-11)23(2)10-15-19(28)20(29)18(27)14(32-15)9-16(24)22-13(21(30)31)6-7-17(25)26/h11-15,18-20,27-29H,3-10H2,1-2H3,(H,22,24)(H,25,26)(H,30,31)/t11?,12?,13-,14?,15?,18?,19?,20?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 8.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
Alpha-1-acid glycoprotein 1


(Homo sapiens (Human))		BDBM50111453
PNG
((4R,5S)-2-{[(3S,4S,5S)-2-{[(2S,3S)-5-acetamido-6-h...)
Show SMILES C[C@@H]1O[C@@H](OC2C(NC(C)=O)C(O)O[C@@H](CO)[C@H]2OC2OC(CO)[C@H](O)[C@H](OC3(C[C@@H](O)[C@H](NC(=O)NC(=O)CC4OC(CO)C(O)C(O)C4O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)C(O)C(O)C1O
Show InChI InChI=1S/C38H63N3O29/c1-9-20(50)25(55)27(57)34(63-9)68-31-19(39-10(2)46)33(59)65-16(8-45)29(31)67-35-28(58)32(24(54)15(7-44)66-35)70-38(36(60)61)4-11(47)18(30(69-38)21(51)12(48)5-42)41-37(62)40-17(49)3-13-22(52)26(56)23(53)14(6-43)64-13/h9,11-16,18-35,42-45,47-48,50-59H,3-8H2,1-2H3,(H,39,46)(H,60,61)(H2,40,41,49,62)/p-1/t9-,11+,12+,13?,14?,15?,16-,18-,19?,20?,21+,22?,23?,24-,25?,26?,27?,28-,29+,30?,31?,32-,33?,34-,35?,38?/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 8.00E+6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of E-selectin to human recombinant AGP (alpha-1 acid glycoprotein) in a E-selectin assay

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096294
PNG
(4-Carbamoyl-2-[2-(3,4,5-trihydroxy-6-hydroxymethyl...)
Show SMILES NC(=O)CC[C@@H](NC(=O)CC1OC(CO)C(O)C(O)C1O)C(O)=O
Show InChI InChI=1S/C13H22N2O9/c14-8(17)2-1-5(13(22)23)15-9(18)3-6-10(19)12(21)11(20)7(4-16)24-6/h5-7,10-12,16,19-21H,1-4H2,(H2,14,17)(H,15,18)(H,22,23)/t5-,6?,7?,10?,11?,12?/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a>1.00E+7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
P-selectin


(Homo sapiens (Human))		BDBM50169053
PNG
((3R,5R)-3,4,5-Trihydroxy-1-(2'-trifluoromethyl-bip...)
Show SMILES O[C@@H]1C[C@](C[C@@H](O)[C@H]1O)(OCc1ccc(cc1)-c1ccccc1C(F)(F)F)C(O)=O |wU:3.29,1.0,wD:3.9,7.8,5.5,(9.33,-5.68,;8,-4.91,;8,-3.37,;6.67,-2.59,;5.34,-3.37,;5.34,-4.91,;4.01,-5.67,;6.67,-5.67,;6.66,-7.21,;5.58,-1.49,;4.08,-1.89,;2.73,-1.1,;1.4,-1.87,;.07,-1.1,;.07,.44,;1.4,1.21,;2.73,.44,;-1.26,1.21,;-2.59,.44,;-3.94,1.21,;-3.94,2.77,;-2.59,3.54,;-1.26,2.77,;.08,3.56,;-.72,4.9,;1.42,4.36,;.87,2.22,;7.07,-1.1,;8.55,-.7,;6.28,.23,)|
Show InChI InChI=1S/C21H21F3O6/c22-21(23,24)15-4-2-1-3-14(15)13-7-5-12(6-8-13)11-30-20(19(28)29)9-16(25)18(27)17(26)10-20/h1-8,16-18,25-27H,9-11H2,(H,28,29)/t16-,17-,18-,20+/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
Article
PubMed
n/an/a 1.00E+7n/an/an/an/an/an/a



Wyeth

Curated by ChEMBL


Assay Description
Inhibitory concentration against selectin P in Biacore assay

J Med Chem 48: 4346-57 (2005)


Article DOI: 10.1021/jm050049l
BindingDB Entry DOI: 10.7270/Q2W095GF
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096285
PNG
(3-{4-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahyd...)
Show SMILES OCC1OC(CC(=O)Nc2ccc(CCC(O)=O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C17H23NO8/c19-8-12-16(24)17(25)15(23)11(26-12)7-13(20)18-10-4-1-9(2-5-10)3-6-14(21)22/h1-2,4-5,11-12,15-17,19,23-25H,3,6-8H2,(H,18,20)(H,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a 1.00E+7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
E-selectin


(Homo sapiens (Human))		BDBM50096288
PNG
(4-{4-[2-(3,4,5-Trihydroxy-6-hydroxymethyl-tetrahyd...)
Show SMILES OCC1OC(CC(=O)Nc2ccc(CCCC(O)=O)cc2)C(O)C(O)C1O
Show InChI InChI=1S/C18H25NO8/c20-9-13-17(25)18(26)16(24)12(27-13)8-14(21)19-11-6-4-10(5-7-11)2-1-3-15(22)23/h4-7,12-13,16-18,20,24-26H,1-3,8-9H2,(H,19,21)(H,22,23)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars
PubMed
n/an/a>1.00E+7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Selectin E binding to human recombinant AGP (alpha-1 acid glycoprotein)

Bioorg Med Chem Lett 11: 151-5 (2001)


BindingDB Entry DOI: 10.7270/Q2G73F71
More data for this
Ligand-Target Pair
P-selectin glycoprotein ligand 1


(Homo sapiens (Human))		BDBM50111452
PNG
((4R,5S)-5-[({[6-({[(1S)-1,3-dicarboxypropyl]carbam...)
Show SMILES C[C@@H]1O[C@@H](OC2C(NC(C)=O)C(O)O[C@@H](CO)[C@H]2OC2OC(CO)[C@H](O)[C@H](OC3(C[C@@H](O)[C@H](NC(=O)NCC4OC(CC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)C(O)C4O)C(O3)[C@H](O)[C@H](O)CO)C([O-])=O)[C@@H]2O)C(O)C(O)C1O
Show InChI InChI=1S/C43H70N4O32/c1-11-24(57)29(62)31(64)39(72-11)77-35-23(45-12(2)51)38(68)74-19(10-50)33(35)76-40-32(65)36(28(61)18(9-49)75-40)79-43(41(69)70)6-14(52)22(34(78-43)25(58)15(53)8-48)47-42(71)44-7-17-27(60)30(63)26(59)16(73-17)5-20(54)46-13(37(66)67)3-4-21(55)56/h11,13-19,22-36,38-40,48-50,52-53,57-65,68H,3-10H2,1-2H3,(H,45,51)(H,46,54)(H,55,56)(H,66,67)(H,69,70)(H2,44,47,71)/p-1/t11-,13-,14+,15+,16?,17?,18?,19-,22-,23?,24?,25+,26?,27?,28-,29?,30?,31?,32-,33+,34?,35?,36-,38?,39-,40?,43?/m0/s1
NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 2.50E+8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Ability to inhibit the binding of P-selectin glycoprotein ligand 1 (PSGL-1) fusion protein to immobilized soluble P-selectin in a P-selectin assay.

J Med Chem 45: 1563-6 (2002)


BindingDB Entry DOI: 10.7270/Q27W6CZ4
More data for this
Ligand-Target Pair