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Compile Data Set for Download or QSAR

Found 1024 hits with Last Name = 'morphy' 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
Collagenase


(Homo sapiens (Human))
BDBM50283708
PNG
(3-{(S)-2-[(R)-5-(4-Chloro-phenyl)-2-hydroxycarbamo...)
Show SMILES COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
Show InChI InChI=1S/C26H38ClN3O6/c1-36-24(32)14-15-28-26(34)22(16-19-6-3-2-4-7-19)29-25(33)20(17-23(31)30-35)9-5-8-18-10-12-21(27)13-11-18/h10-13,19-20,22,35H,2-9,14-17H2,1H3,(H,28,34)(H,29,33)(H,30,31)/t20-,22+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283704
PNG
((R)-N*1*-[(S)-2-Cyclohexyl-1-(2-morpholin-4-yl-eth...)
Show SMILES Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCN2CCOCC2)cc1
Show InChI InChI=1S/C29H46N4O5/c1-22-10-12-23(13-11-22)8-5-9-25(21-27(34)32-37)28(35)31-26(20-24-6-3-2-4-7-24)29(36)30-14-15-33-16-18-38-19-17-33/h10-13,24-26,37H,2-9,14-21H2,1H3,(H,30,36)(H,31,35)(H,32,34)/t25-,26+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283715
PNG
((R)-N*1*-{(S)-2-Cyclohexyl-1-[2-(morpholine-4-sulf...)
Show SMILES Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCNS(=O)(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C29H47N5O7S/c1-22-10-12-23(13-11-22)8-5-9-25(21-27(35)33-38)28(36)32-26(20-24-6-3-2-4-7-24)29(37)30-14-15-31-42(39,40)34-16-18-41-19-17-34/h10-13,24-26,31,38H,2-9,14-21H2,1H3,(H,30,37)(H,32,36)(H,33,35)/t25-,26+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283705
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-{(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C28H44ClN5O7S/c29-24-11-9-21(10-12-24)7-4-8-23(20-26(35)33-38)27(36)32-25(19-22-5-2-1-3-6-22)28(37)30-13-14-31-42(39,40)34-15-17-41-18-16-34/h9-12,22-23,25,31,38H,1-8,13-20H2,(H,30,37)(H,32,36)(H,33,35)/t23-,25+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283701
PNG
(3-{(S)-2-[(R)-5-(4-Chloro-phenyl)-2-hydroxycarbamo...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H36ClN3O6/c26-20-11-9-17(10-12-20)7-4-8-19(16-22(30)29-35)24(33)28-21(15-18-5-2-1-3-6-18)25(34)27-14-13-23(31)32/h9-12,18-19,21,35H,1-8,13-16H2,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/t19-,21+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283703
PNG
((R)-N*1*-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-pheny...)
Show SMILES Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H44N4O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(36)35-39)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)42(32,40)41/h10-17,25-26,28,39H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,40,41)/t26-,28+/m1/s1
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0.0100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283713
PNG
((R)-N*1*-[(S)-2-Cyclohexyl-1-(4-dimethylamino-buty...)
Show SMILES CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(=O)NO
Show InChI InChI=1S/C29H48N4O4/c1-22-14-16-23(17-15-22)12-9-13-25(21-27(34)32-37)28(35)31-26(20-24-10-5-4-6-11-24)29(36)30-18-7-8-19-33(2)3/h14-17,24-26,37H,4-13,18-21H2,1-3H3,(H,30,36)(H,31,35)(H,32,34)/t25-,26+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283711
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-[(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)N1CCOCC1
Show InChI InChI=1S/C29H43ClN4O6/c30-24-11-9-21(10-12-24)7-4-8-23(20-26(35)33-39)28(37)32-25(19-22-5-2-1-3-6-22)29(38)31-14-13-27(36)34-15-17-40-18-16-34/h9-12,22-23,25,39H,1-8,13-20H2,(H,31,38)(H,32,37)(H,33,35)/t23-,25+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283710
PNG
((R)-N*1*-[(S)-2-Cyclohexyl-1-(4-morpholin-4-yl-but...)
Show SMILES Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCCCN2CCOCC2)cc1
Show InChI InChI=1S/C31H50N4O5/c1-24-12-14-25(15-13-24)10-7-11-27(23-29(36)34-39)30(37)33-28(22-26-8-3-2-4-9-26)31(38)32-16-5-6-17-35-18-20-40-21-19-35/h12-15,26-28,39H,2-11,16-23H2,1H3,(H,32,38)(H,33,37)(H,34,36)/t27-,28+/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283707
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-[(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1
Show InChI InChI=1S/C30H47ClN4O5/c31-26-13-11-23(12-14-26)9-6-10-25(22-28(36)34-39)29(37)33-27(21-24-7-2-1-3-8-24)30(38)32-15-4-5-16-35-17-19-40-20-18-35/h11-14,24-25,27,39H,1-10,15-22H2,(H,32,38)(H,33,37)(H,34,36)/t25-,27+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283702
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-{(S)-2-cyc...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(=O)NO)cc1
Show InChI InChI=1S/C30H41ClN4O6S/c31-25-13-9-21(10-14-25)7-4-8-24(20-28(36)35-39)29(37)34-27(19-23-5-2-1-3-6-23)30(38)33-18-17-22-11-15-26(16-12-22)42(32,40)41/h9-16,23-24,27,39H,1-8,17-20H2,(H,33,38)(H,34,37)(H,35,36)(H2,32,40,41)/t24-,27+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101495
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-((S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H40ClN3O4/c31-26-16-14-23(15-17-26)12-7-13-25(21-28(35)34-38)29(36)33-27(20-24-10-5-2-6-11-24)30(37)32-19-18-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27,38H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)/t25-,27+/m1/s1
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0.0300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283714
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-[(S)-2-cyc...)
Show SMILES CN(C)CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
Show InChI InChI=1S/C28H45ClN4O4/c1-33(2)18-7-6-17-30-28(36)25(19-22-9-4-3-5-10-22)31-27(35)23(20-26(34)32-37)12-8-11-21-13-15-24(29)16-14-21/h13-16,22-23,25,37H,3-12,17-20H2,1-2H3,(H,30,36)(H,31,35)(H,32,34)/t23-,25+/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101530
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES COc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C31H43N3O5/c1-39-27-17-15-24(16-18-27)13-8-14-26(22-29(35)34-38)30(36)33-28(21-25-11-6-3-7-12-25)31(37)32-20-19-23-9-4-2-5-10-23/h2,4-5,9-10,15-18,25-26,28,38H,3,6-8,11-14,19-22H2,1H3,(H,32,37)(H,33,36)(H,34,35)/t26-,28+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101492
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H41N3O4/c34-28(33-37)22-26(18-10-17-23-11-4-1-5-12-23)29(35)32-27(21-25-15-8-3-9-16-25)30(36)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-27,37H,3,8-10,15-22H2,(H,31,36)(H,32,35)(H,33,34)/t26-,27+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101526
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H40FN3O4/c31-26-16-14-23(15-17-26)12-7-13-25(21-28(35)34-38)29(36)33-27(20-24-10-5-2-6-11-24)30(37)32-19-18-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27,38H,2,5-7,10-13,18-21H2,(H,32,37)(H,33,36)(H,34,35)/t25-,27+/m1/s1
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0.0600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101492
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C30H41N3O4/c34-28(33-37)22-26(18-10-17-23-11-4-1-5-12-23)29(35)32-27(21-25-15-8-3-9-16-25)30(36)31-20-19-24-13-6-2-7-14-24/h1-2,4-7,11-14,25-27,37H,3,8-10,15-22H2,(H,31,36)(H,32,35)(H,33,34)/t26-,27+/m1/s1
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0.0620n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101513
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES Cc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C31H43N3O4/c1-23-15-17-25(18-16-23)13-8-14-27(22-29(35)34-38)30(36)33-28(21-26-11-6-3-7-12-26)31(37)32-20-19-24-9-4-2-5-10-24/h2,4-5,9-10,15-18,26-28,38H,3,6-8,11-14,19-22H2,1H3,(H,32,37)(H,33,36)(H,34,35)/t27-,28+/m1/s1
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0.0800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101494
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES CCc1ccc(CCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C32H45N3O4/c1-2-24-16-18-26(19-17-24)14-9-15-28(23-30(36)35-39)31(37)34-29(22-27-12-7-4-8-13-27)32(38)33-21-20-25-10-5-3-6-11-25/h3,5-6,10-11,16-19,27-29,39H,2,4,7-9,12-15,20-23H2,1H3,(H,33,38)(H,34,37)(H,35,36)/t28-,29+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101528
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H43N3O4/c35-29(34-38)23-27(19-11-10-16-24-12-4-1-5-13-24)30(36)33-28(22-26-17-8-3-9-18-26)31(37)32-21-20-25-14-6-2-7-15-25/h1-2,4-7,12-15,26-28,38H,3,8-11,16-23H2,(H,32,37)(H,33,36)(H,34,35)/t27-,28+/m1/s1
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0.254n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101510
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(cc1)C(F)(F)F)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C31H40F3N3O4/c32-31(33,34)26-16-14-23(15-17-26)12-7-13-25(21-28(38)37-41)29(39)36-27(20-24-10-5-2-6-11-24)30(40)35-19-18-22-8-3-1-4-9-22/h1,3-4,8-9,14-17,24-25,27,41H,2,5-7,10-13,18-21H2,(H,35,40)(H,36,39)(H,37,38)/t25-,27+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50412114
PNG
(CHEMBL183460 | SB-649915)
Show SMILES Cc1ccc2c(OCCN3CCC(Cc4ccc5OCC(=O)Nc5c4)CC3)cccc2n1
Show InChI InChI=1S/C26H29N3O3/c1-18-5-7-21-22(27-18)3-2-4-24(21)31-14-13-29-11-9-19(10-12-29)15-20-6-8-25-23(16-20)28-26(30)17-32-25/h2-8,16,19H,9-15,17H2,1H3,(H,28,30)
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0.320n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101529
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C25H39N3O4/c1-18(2)15-21(17-23(29)28-32)24(30)27-22(16-20-11-7-4-8-12-20)25(31)26-14-13-19-9-5-3-6-10-19/h3,5-6,9-10,18,20-22,32H,4,7-8,11-17H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/t21-,22+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50150105
PNG
(CHEMBL124069 | [2-(6-Fluoro-chroman-8-yloxy)-ethyl...)
Show SMILES Fc1cc2CCCOc2c(OCCNCCCc2c[nH]c3ccc(F)cc23)c1
Show InChI InChI=1S/C22H24F2N2O2/c23-17-5-6-20-19(12-17)16(14-26-20)3-1-7-25-8-10-27-21-13-18(24)11-15-4-2-9-28-22(15)21/h5-6,11-14,25-26H,1-4,7-10H2
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0.5n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50283712
PNG
(4-{2-[(S)-3-Cyclohexyl-2-((R)-2-hydroxycarbamoylme...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccc(cc1)S(O)(=O)=O
Show InChI InChI=1S/C30H41N3O7S/c34-28(33-37)21-25(13-7-12-22-8-3-1-4-9-22)29(35)32-27(20-24-10-5-2-6-11-24)30(36)31-19-18-23-14-16-26(17-15-23)41(38,39)40/h1,3-4,8-9,14-17,24-25,27,37H,2,5-7,10-13,18-21H2,(H,31,36)(H,32,35)(H,33,34)(H,38,39,40)/t25-,27+/m1/s1
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0.590n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Vasopressin V1b receptor


(Homo sapiens (Human))
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cells by whole cell binding assay


Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Beta-2 adrenergic receptor and beta-3 adrenergic receptor


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
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0.630n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against beta-2 adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027185
PNG
(CHEMBL183921)
Show SMILES CC(COc1ccc2OCC(=O)Nc2c1)NCC(O)COc1cccc2[nH]ccc12
Show InChI InChI=1/C22H25N3O5/c1-14(11-28-16-5-6-21-19(9-16)25-22(27)13-30-21)24-10-15(26)12-29-20-4-2-3-18-17(20)7-8-23-18/h2-9,14-15,23-24,26H,10-13H2,1H3,(H,25,27)
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0.790n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50042235
PNG
(2-butyl-3-{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1 |t:4|
Show InChI InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)
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0.800n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50283701
PNG
(3-{(S)-2-[(R)-5-(4-Chloro-phenyl)-2-hydroxycarbamo...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H36ClN3O6/c26-20-11-9-17(10-12-20)7-4-8-19(16-22(30)29-35)24(33)28-21(15-18-5-2-1-3-6-18)25(34)27-14-13-23(31)32/h9-12,18-19,21,35H,1-8,13-16H2,(H,27,34)(H,28,33)(H,29,30)(H,31,32)/t19-,21+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the stromelysin enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Angiotensin II receptor


(Homo sapiens (Human))
BDBM50175523
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(COCC)c1)-c1ccccc1S(=O)(=O)Nc1noc(C)c1C |t:4|
Show InChI InChI=1S/C32H40N4O5S/c1-5-7-14-29-33-32(17-10-11-18-32)31(37)36(29)20-24-15-16-26(25(19-24)21-40-6-2)27-12-8-9-13-28(27)42(38,39)35-30-22(3)23(4)41-34-30/h8-9,12-13,15-16,19H,5-7,10-11,14,17-18,20-21H2,1-4H3,(H,34,35)
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0.800n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against angiotensin II receptor, type 1


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101523
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O6S/c1-22-10-12-23(13-11-22)8-5-9-26(21-29(35)36)30(37)34-28(20-25-6-3-2-4-7-25)31(38)33-19-18-24-14-16-27(17-15-24)41(32,39)40/h10-17,25-26,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t26-,28+/m1/s1
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0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50283708
PNG
(3-{(S)-2-[(R)-5-(4-Chloro-phenyl)-2-hydroxycarbamo...)
Show SMILES COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(Cl)cc1)CC(=O)NO
Show InChI InChI=1S/C26H38ClN3O6/c1-36-24(32)14-15-28-26(34)22(16-19-6-3-2-4-7-19)29-25(33)20(17-23(31)30-35)9-5-8-18-10-12-21(27)13-11-18/h10-13,19-20,22,35H,2-9,14-17H2,1H3,(H,28,34)(H,29,33)(H,30,31)/t20-,22+/m1/s1
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0.960n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the stromelysin enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101525
PNG
((R)-6-(4-Chloro-phenyl)-3-{(S)-2-cyclohexyl-1-[2-(...)
Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](CCCc2ccc(Cl)cc2)CC(O)=O)cc1
Show InChI InChI=1S/C30H40ClN3O6S/c31-25-13-9-21(10-14-25)7-4-8-24(20-28(35)36)29(37)34-27(19-23-5-2-1-3-6-23)30(38)33-18-17-22-11-15-26(16-12-22)41(32,39)40/h9-16,23-24,27H,1-8,17-20H2,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t24-,27+/m1/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Vasopressin receptor


(RAT)
BDBM50299343
PNG
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)
Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r|
Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1
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1n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Displacement of [3H]AVP from rat vasopressin V1b receptor expressed in CHO cells by whole cell binding assay


Bioorg Med Chem Lett 21: 1871-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.081
BindingDB Entry DOI: 10.7270/Q2BR8SG4
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101515
PNG
((R)-3-(((S)-3-cyclohexyl-1-oxo-1-(phenethylamino)p...)
Show SMILES Cc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C31H42N2O4/c1-23-15-17-25(18-16-23)13-8-14-27(22-29(34)35)30(36)33-28(21-26-11-6-3-7-12-26)31(37)32-20-19-24-9-4-2-5-10-24/h2,4-5,9-10,15-18,26-28H,3,6-8,11-14,19-22H2,1H3,(H,32,37)(H,33,36)(H,34,35)/t27-,28+/m1/s1
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Adrenergic receptor alpha-1


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against alpha adrenergic receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101496
PNG
((R)-3-(((S)-3-cyclohexyl-1-(3-methoxy-3-oxopropyla...)
Show SMILES COC(=O)CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCc1ccc(C)cc1)CC(O)=O
Show InChI InChI=1S/C27H40N2O6/c1-19-11-13-20(14-12-19)9-6-10-22(18-24(30)31)26(33)29-23(17-21-7-4-3-5-8-21)27(34)28-16-15-25(32)35-2/h11-14,21-23H,3-10,15-18H2,1-2H3,(H,28,34)(H,29,33)(H,30,31)/t22-,23+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50333952
PNG
(CHEMBL1644470 | exo-(1R,5S)-3-(6-phenylpyridin-2-y...)
Show SMILES C1C[C@@H]2C[C@H](C[C@H]1N2)Oc1cccc(n1)-c1ccccc1 |r|
Show InChI InChI=1S/C18H20N2O/c1-2-5-13(6-3-1)17-7-4-8-18(20-17)21-16-11-14-9-10-15(12-16)19-14/h1-8,14-16,19H,9-12H2/t14-,15+,16-
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1.30n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG by dofetilide binding assay


Bioorg Med Chem Lett 21: 271-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.021
BindingDB Entry DOI: 10.7270/Q2CZ37D3
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50115848
PNG
((S)-3-(1H-Indol-3-yl)-2-[(R)-3-mercapto-2-((S)-5-m...)
Show SMILES COc1ccc2[C@@H](CCc2c1)[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C24H26N2O4S/c1-30-16-7-9-17-14(10-16)6-8-19(17)20(13-31)23(27)26-22(24(28)29)11-15-12-25-21-5-3-2-4-18(15)21/h2-5,7,9-10,12,19-20,22,25,31H,6,8,11,13H2,1H3,(H,26,27)(H,28,29)/t19-,20-,22+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against angiotensin I converting enzyme


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50283711
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-[(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)N1CCOCC1
Show InChI InChI=1S/C29H43ClN4O6/c30-24-11-9-21(10-12-24)7-4-8-23(20-26(35)33-39)28(37)32-25(19-22-5-2-1-3-6-22)29(38)31-14-13-27(36)34-15-17-40-18-16-34/h9-12,22-23,25,39H,1-8,13-20H2,(H,31,38)(H,32,37)(H,33,35)/t23-,25+/m1/s1
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1.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the stromelysin enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50109061
PNG
(3-{1-[2-(1H-Indol-4-yloxy)-ethyl]-1,2,3,6-tetrahyd...)
Show SMILES C(CN1CCC(=CC1)c1c[nH]c2ncccc12)Oc1cccc2[nH]ccc12 |c:5|
Show InChI InChI=1S/C22H22N4O/c1-4-20-18(6-10-23-20)21(5-1)27-14-13-26-11-7-16(8-12-26)19-15-25-22-17(19)3-2-9-24-22/h1-7,9-10,15,23H,8,11-14H2,(H,24,25)
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1.5n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against serotonin transporter


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50027184
PNG
(CHEMBL180700)
Show SMILES O=C1COc2ccc(OCCNCCCOc3cccc4[nH]ccc34)cc2N1
Show InChI InChI=1S/C21H23N3O4/c25-21-14-28-20-6-5-15(13-18(20)24-21)26-12-10-22-8-2-11-27-19-4-1-3-17-16(19)7-9-23-17/h1,3-7,9,13,22-23H,2,8,10-12,14H2,(H,24,25)
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1.60n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Negative logarithm causing 50% receptor occupancy against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50283705
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-{(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCNS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C28H44ClN5O7S/c29-24-11-9-21(10-12-24)7-4-8-23(20-26(35)33-38)27(36)32-25(19-22-5-2-1-3-6-22)28(37)30-13-14-31-42(39,40)34-15-17-41-18-16-34/h9-12,22-23,25,31,38H,1-8,13-20H2,(H,30,37)(H,32,36)(H,33,35)/t23-,25+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the stromelysin enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101521
PNG
((R)-3-{(S)-2-Cyclohexyl-1-[2-(4-sulfamoyl-phenyl)-...)
Show SMILES COc1ccc(CCC[C@H](CC(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1
Show InChI InChI=1S/C31H43N3O7S/c1-41-26-14-10-22(11-15-26)8-5-9-25(21-29(35)36)30(37)34-28(20-24-6-3-2-4-7-24)31(38)33-19-18-23-12-16-27(17-13-23)42(32,39)40/h10-17,24-25,28H,2-9,18-21H2,1H3,(H,33,38)(H,34,37)(H,35,36)(H2,32,39,40)/t25-,28+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |t:4|
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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1.90n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against endothelin receptor type A


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50057128
PNG
((2-Benzofuran-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-t...)
Show SMILES COc1cccc2[C@H](CN(C)CCc3ccc4ccoc4c3)CCCc12
Show InChI InChI=1S/C23H27NO2/c1-24(13-11-17-9-10-18-12-14-26-23(18)15-17)16-19-5-3-7-21-20(19)6-4-8-22(21)25-2/h4,6,8-10,12,14-15,19H,3,5,7,11,13,16H2,1-2H3/t19-/m0/s1
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2n/an/an/an/an/an/an/an/a



Organon Laboratories

Curated by ChEMBL


Assay Description
Inhibition constant against 5-hydroxytryptamine 1A receptor


J Med Chem 48: 6523-43 (2005)


Article DOI: 10.1021/jm058225d
BindingDB Entry DOI: 10.7270/Q2SF2WZ9
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101514
PNG
((R)-N*1*-((S)-2-Cyclohexyl-1-phenethylcarbamoyl-et...)
Show SMILES ONC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C29H39N3O4/c33-27(32-36)21-25(17-16-22-10-4-1-5-11-22)28(34)31-26(20-24-14-8-3-9-15-24)29(35)30-19-18-23-12-6-2-7-13-23/h1-2,4-7,10-13,24-26,36H,3,8-9,14-21H2,(H,30,35)(H,31,34)(H,32,33)/t25-,26+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the gelatinase-A enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Stromelysin-1


(Homo sapiens (Human))
BDBM50283707
PNG
((R)-2-[3-(4-Chloro-phenyl)-propyl]-N*1*-[(S)-2-cyc...)
Show SMILES ONC(=O)C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCCCN1CCOCC1
Show InChI InChI=1S/C30H47ClN4O5/c31-26-13-11-23(12-14-26)9-6-10-25(22-28(36)34-39)29(37)33-27(21-24-7-2-1-3-8-24)30(38)32-15-4-5-16-35-17-19-40-20-18-35/h11-14,24-25,27,39H,1-10,15-22H2,(H,32,38)(H,33,37)(H,34,36)/t25-,27+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the stromelysin enzyme.


Bioorg Med Chem Lett 4: 2741-2746 (1994)


Article DOI: 10.1016/S0960-894X(01)80587-4
BindingDB Entry DOI: 10.7270/Q2P84BT0
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50101522
PNG
(CHEMBL76869 | [(S)-2-((S)-2-Cyclohexyl-1-phenethyl...)
Show SMILES Cc1ccc(CCC[C@H](CP(O)(O)=O)C(=O)N[C@@H](CC2CCCCC2)C(=O)NCCc2ccccc2)cc1
Show InChI InChI=1S/C30H43N2O5P/c1-23-15-17-25(18-16-23)13-8-14-27(22-38(35,36)37)29(33)32-28(21-26-11-6-3-7-12-26)30(34)31-20-19-24-9-4-2-5-10-24/h2,4-5,9-10,15-18,26-28H,3,6-8,11-14,19-22H2,1H3,(H,31,34)(H,32,33)(H2,35,36,37)/t27-,28+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.


Bioorg Med Chem Lett 4: 2747-2752 (1994)


Article DOI: 10.1016/S0960-894X(01)80588-6
BindingDB Entry DOI: 10.7270/Q2JH3M3P
More data for this
Ligand-Target Pair
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