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Compile Data Set for Download or QSAR

Found 2381 hits with Last Name = 'qian' and Initial = 'x'   
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
Mu-type opioid receptor


(MOUSE)
BDBM86416
PNG
(Dmt-d-Arg-Phe-A2pr-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c1-16-11-19(39)12-17(2)20(16)14-21(31)26(41)36-22(9-6-10-35-29(33)34)27(42)37-23(13-18-7-4-3-5-8-18)28(43)38-24(15-30)25(32)40/h3-5,7-8,11-12,21-24,39H,6,9-10,13-15,30-31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H,38,43)(H4,33,34,35)/t21-,22+,23-,24-/m0/s1
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0.0636n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.143n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86416
PNG
(Dmt-d-Arg-Phe-A2pr-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CN)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c1-16-11-19(39)12-17(2)20(16)14-21(31)26(41)36-22(9-6-10-35-29(33)34)27(42)37-23(13-18-7-4-3-5-8-18)28(43)38-24(15-30)25(32)40/h3-5,7-8,11-12,21-24,39H,6,9-10,13-15,30-31H2,1-2H3,(H2,32,40)(H,36,41)(H,37,42)(H,38,43)(H4,33,34,35)/t21-,22+,23-,24-/m0/s1
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0.145n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85736
PNG
(Dmt-d-Arg-Phe-Orn-NH2 | H-Dmt-D-Arg-Phe-Orn-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-18-14-21(41)15-19(2)22(18)17-23(33)28(43)39-25(11-7-13-37-31(35)36)29(44)40-26(16-20-8-4-3-5-9-20)30(45)38-24(27(34)42)10-6-12-32/h3-5,8-9,14-15,23-26,41H,6-7,10-13,16-17,32-33H2,1-2H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.151n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85736
PNG
(Dmt-d-Arg-Phe-Orn-NH2 | H-Dmt-D-Arg-Phe-Orn-NH2)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(N)=O
Show InChI InChI=1S/C31H47N9O5/c1-18-14-21(41)15-19(2)22(18)17-23(33)28(43)39-25(11-7-13-37-31(35)36)29(44)40-26(16-20-8-4-3-5-9-20)30(45)38-24(27(34)42)10-6-12-32/h3-5,8-9,14-15,23-26,41H,6-7,10-13,16-17,32-33H2,1-2H3,(H2,34,42)(H,38,45)(H,39,43)(H,40,44)(H4,35,36,37)/t23-,24-,25+,26-/m0/s1
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0.161n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.163n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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0.172n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86418
PNG
(Dmt-d-Ala-Phe-Phe-NH2)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H39N5O5/c1-19-14-24(38)15-20(2)25(19)18-26(33)31(41)35-21(3)30(40)37-28(17-23-12-8-5-9-13-23)32(42)36-27(29(34)39)16-22-10-6-4-7-11-22/h4-15,21,26-28,38H,16-18,33H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t21-,26+,27+,28+/m1/s1
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0.173n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86418
PNG
(Dmt-d-Ala-Phe-Phe-NH2)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C32H39N5O5/c1-19-14-24(38)15-20(2)25(19)18-26(33)31(41)35-21(3)30(40)37-28(17-23-12-8-5-9-13-23)32(42)36-27(29(34)39)16-22-10-6-4-7-11-22/h4-15,21,26-28,38H,16-18,33H2,1-3H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,40)/t21-,26+,27+,28+/m1/s1
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0.174n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86258
PNG
(CAS_23552-18-3 | Morphine | NSC_5980)
Show SMILES CN1CCC23C4Oc5c2c(CC1C3C=CC4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
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1n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137394
PNG
(((R)-2-(3H-Indol-3-yl)-1-{3-phenyl-1-[(4-piperidin...)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C40H45N5O3/c46-39(38(26-32-27-42-37-17-9-8-16-36(32)37)44-40(47)48-29-31-14-6-2-7-15-31)43-34(19-18-30-12-4-1-5-13-30)28-41-33-20-22-35(23-21-33)45-24-10-3-11-25-45/h1-2,4-9,12-17,20-23,27,34,38,41-42H,3,10-11,18-19,24-26,28-29H2,(H,43,46)(H,44,47)/t34-,38+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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1n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125979
PNG
(CHEMBL3627899)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2nc3c(F)ccc(C)c3c(=O)[nH]2)c(Cl)c1
Show InChI InChI=1S/C27H20Cl2F2N6O2/c1-13-6-7-21(31)24-22(13)27(39)35-25(34-24)18(15-4-3-5-16(30)8-15)11-32-26(38)23-19(28)9-17(10-20(23)29)37-12-33-14(2)36-37/h3-10,12,18H,11H2,1-2H3,(H,32,38)(H,34,35,39)/t18-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(Homo sapiens (Human))
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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1.18n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86417
PNG
(5-amino-2-{1-[1-[1-amino-2-(4-hydroxyphenyl)ethylc...)
Show SMILES NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C29H43N9O5/c30-14-4-8-22(25(32)40)36-28(43)24(17-18-6-2-1-3-7-18)38-27(42)23(9-5-15-35-29(33)34)37-26(41)21(31)16-19-10-12-20(39)13-11-19/h1-3,6-7,10-13,21-24,39H,4-5,8-9,14-17,30-31H2,(H2,32,40)(H,36,43)(H,37,41)(H,38,42)(H4,33,34,35)/t21-,22-,23+,24-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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1.22n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137392
PNG
(CHEMBL99195 | [(S)-1-((S)-1-Formyl-3-methylsulfany...)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C19H28N2O4S/c1-14(2)11-17(18(23)20-16(12-22)9-10-26-3)21-19(24)25-13-15-7-5-4-6-8-15/h4-8,12,14,16-17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50060070
PNG
((S)-2-Amino-N-{(R)-1-[(S)-1-((S)-1-carbamoyl-2-phe...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t19-,24+,25+,26+/m1/s1
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1.53n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86419
PNG
(CAS_122222 | DALDA | NSC_122222)
Show SMILES NCCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C30H45N9O5/c31-15-5-4-9-23(26(33)41)37-29(44)25(18-19-7-2-1-3-8-19)39-28(43)24(10-6-16-36-30(34)35)38-27(42)22(32)17-20-11-13-21(40)14-12-20/h1-3,7-8,11-14,22-25,40H,4-6,9-10,15-18,31-32H2,(H2,33,41)(H,37,44)(H,38,42)(H,39,43)(H4,34,35,36)
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1.69n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137395
PNG
(CHEMBL170242 | {(S)-1-[(S)-1-Benzyl-2-(4-morpholin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCOCC1)Cc1ccccc1
Show InChI InChI=1S/C33H42N4O4/c1-25(2)21-31(36-33(39)41-24-27-11-7-4-8-12-27)32(38)35-29(22-26-9-5-3-6-10-26)23-34-28-13-15-30(16-14-28)37-17-19-40-20-18-37/h3-16,25,29,31,34H,17-24H2,1-2H3,(H,35,38)(H,36,39)/t29-,31-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137393
PNG
(CHEMBL353725 | {(S)-1-[(S)-1-Benzyl-2-(4-piperidin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCCCC1)Cc1ccccc1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137389
PNG
(((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1
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2n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86415
PNG
(Tyr-d-Arg-Phe-A2pr-NH2)
Show SMILES NC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Show InChI InChI=1S/C27H39N9O5/c28-15-22(23(30)38)36-26(41)21(14-16-5-2-1-3-6-16)35-25(40)20(7-4-12-33-27(31)32)34-24(39)19(29)13-17-8-10-18(37)11-9-17/h1-3,5-6,8-11,19-22,37H,4,7,12-15,28-29H2,(H2,30,38)(H,34,39)(H,35,40)(H,36,41)(H4,31,32,33)/t19-,20+,21-,22-/m0/s1
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2.55n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86253
PNG
(CAS_100929-53-1 | DAMGO | NSC_104742)
Show SMILES CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)
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2.83n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1
Show InChI InChI=1S/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137400
PNG
(((R)-2-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C38H44N4O3/c43-37(36(27-31-15-7-2-8-16-31)41-38(44)45-29-32-17-9-3-10-18-32)40-34(20-19-30-13-5-1-6-14-30)28-39-33-21-23-35(24-22-33)42-25-11-4-12-26-42/h1-3,5-10,13-18,21-24,34,36,39H,4,11-12,19-20,25-29H2,(H,40,43)(H,41,44)/t34-,36+/m0/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137390
PNG
(((R)-3-Methylsulfanyl-1-{3-phenyl-1-[(4-piperidin-...)
Show SMILES CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3S/c1-42-24-21-32(37-34(40)41-26-28-13-7-3-8-14-28)33(39)36-30(16-15-27-11-5-2-6-12-27)25-35-29-17-19-31(20-18-29)38-22-9-4-10-23-38/h2-3,5-8,11-14,17-20,30,32,35H,4,9-10,15-16,21-26H2,1H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125980
PNG
(CHEMBL3627900)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cc(=O)c3c(C)ccc(F)c3[nH]2)c(Cl)c1
Show InChI InChI=1S/C28H21Cl2F2N5O2/c1-14-6-7-22(32)27-25(14)24(38)11-23(35-27)19(16-4-3-5-17(31)8-16)12-33-28(39)26-20(29)9-18(10-21(26)30)37-13-34-15(2)36-37/h3-11,13,19H,12H2,1-2H3,(H,33,39)(H,35,38)/t19-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM50060070
PNG
((S)-2-Amino-N-{(R)-1-[(S)-1-((S)-1-carbamoyl-2-phe...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t19-,24+,25+,26+/m1/s1
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3.44n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125975
PNG
(CHEMBL3627873)
Show SMILES Cc1cc2nc([nH]c2cc1C)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C26H22Cl2N6O/c1-15-8-22-23(9-16(15)2)33-25(32-22)19(17-6-4-3-5-7-17)12-29-26(35)24-20(27)10-18(11-21(24)28)34-13-30-31-14-34/h3-11,13-14,19H,12H2,1-2H3,(H,29,35)(H,32,33)/t19-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125978
PNG
(CHEMBL3627898 | US10189819, Example 77)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2cnc3[nH]c(C)cc3c2)c(Cl)c1
Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-6-17-7-18(11-30-25(17)33-14)21(16-4-3-5-19(29)8-16)12-31-26(36)24-22(27)9-20(10-23(24)28)35-13-32-15(2)34-35/h3-11,13,21H,12H2,1-2H3,(H,30,33)(H,31,36)/t21-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM85731
PNG
([Dmt1]DALDA)
Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C32H49N9O5/c1-19-15-22(42)16-20(2)23(19)18-24(34)29(44)40-26(12-8-14-38-32(36)37)30(45)41-27(17-21-9-4-3-5-10-21)31(46)39-25(28(35)43)11-6-7-13-33/h3-5,9-10,15-16,24-27,42H,6-8,11-14,17-18,33-34H2,1-2H3,(H2,35,43)(H,39,46)(H,40,44)(H,41,45)(H4,36,37,38)/t24-,25-,26+,27-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137389
PNG
(((R)-3-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C35H46N4O3/c1-27(2)24-33(38-35(41)42-26-29-14-8-4-9-15-29)34(40)37-31(17-16-28-12-6-3-7-13-28)25-36-30-18-20-32(21-19-30)39-22-10-5-11-23-39/h3-4,6-9,12-15,18-21,27,31,33,36H,5,10-11,16-17,22-26H2,1-2H3,(H,37,40)(H,38,41)/t31-,33+/m0/s1
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5n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Mu-type opioid receptor


(MOUSE)
BDBM86258
PNG
(CAS_23552-18-3 | Morphine | NSC_5980)
Show SMILES CN1CCC23C4Oc5c2c(CC1C3C=CC4O)ccc5O
Show InChI InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
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5.64n/an/an/an/an/an/an/an/a



Cornell University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 307: 947-54 (2003)


Article DOI: 10.1124/jpet.103.054775
BindingDB Entry DOI: 10.7270/Q24748FX
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125960
PNG
(CHEMBL3627871)
Show SMILES Cc1cc2nc([nH]c2cc1C)[C@@H](CNC(=O)c1ccc(cc1Cl)-n1cnnc1)c1cccc(F)c1
Show InChI InChI=1S/C26H22ClFN6O/c1-15-8-23-24(9-16(15)2)33-25(32-23)21(17-4-3-5-18(28)10-17)12-29-26(35)20-7-6-19(11-22(20)27)34-13-30-31-14-34/h3-11,13-14,21H,12H2,1-2H3,(H,29,35)(H,32,33)/t21-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125976
PNG
(CHEMBL3627896)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@H](c2nc3c(C)cc(Cl)cc3[nH]2)c2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C26H20Cl3FN6O/c1-13-6-16(27)8-22-24(13)34-25(33-22)19(15-4-3-5-17(30)7-15)11-31-26(37)23-20(28)9-18(10-21(23)29)36-12-32-14(2)35-36/h3-10,12,19H,11H2,1-2H3,(H,31,37)(H,33,34)/t19-/m0/s1
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6.20n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50137388
PNG
(((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(17-16-27-12-6-3-7-13-27)24-35-29-18-20-31(21-19-29)38-22-10-5-11-23-38/h3-4,6-9,12-15,18-21,26,30,32,35H,5,10-11,16-17,22-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32+/m0/s1
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7n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin B


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137398
PNG
(((R)-2-(4-Hydroxy-phenyl)-1-{3-phenyl-1-[(4-piperi...)
Show SMILES Oc1ccc(C[C@@H](NC(=O)OCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)CNc2ccc(cc2)N2CCCCC2)cc1
Show InChI InChI=1S/C38H44N4O4/c43-35-22-15-30(16-23-35)26-36(41-38(45)46-28-31-12-6-2-7-13-31)37(44)40-33(17-14-29-10-4-1-5-11-29)27-39-32-18-20-34(21-19-32)42-24-8-3-9-25-42/h1-2,4-7,10-13,15-16,18-23,33,36,39,43H,3,8-9,14,17,24-28H2,(H,40,44)(H,41,45)/t33-,36+/m0/s1
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8n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125965
PNG
(CHEMBL3627866)
Show SMILES Cc1cc2nc([nH]c2cc1C)[C@@H](CNC(=O)c1c(C)cc(cc1Cl)-n1cnnc1)c1ccccc1
Show InChI InChI=1S/C27H25ClN6O/c1-16-10-23-24(11-17(16)2)33-26(32-23)21(19-7-5-4-6-8-19)13-29-27(35)25-18(3)9-20(12-22(25)28)34-14-30-31-15-34/h4-12,14-15,21H,13H2,1-3H3,(H,29,35)(H,32,33)/t21-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125973
PNG
(CHEMBL3627872)
Show SMILES Cc1cc2nc([nH]c2cc1C)[C@@H](CNC(=O)c1ccc(cc1Cl)-n1cnnc1)c1ccc(F)cc1
Show InChI InChI=1S/C26H22ClFN6O/c1-15-9-23-24(10-16(15)2)33-25(32-23)21(17-3-5-18(28)6-4-17)12-29-26(35)20-8-7-19(11-22(20)27)34-13-30-31-14-34/h3-11,13-14,21H,12H2,1-2H3,(H,29,35)(H,32,33)/t21-/m0/s1
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8.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137391
PNG
(((R)-1-{3-Phenyl-1-[(4-piperidin-1-yl-phenylamino)...)
Show SMILES C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1
Show InChI InChI=1S/C32H40N4O3/c1-25(34-32(38)39-24-27-13-7-3-8-14-27)31(37)35-29(16-15-26-11-5-2-6-12-26)23-33-28-17-19-30(20-18-28)36-21-9-4-10-22-36/h2-3,5-8,11-14,17-20,25,29,33H,4,9-10,15-16,21-24H2,1H3,(H,34,38)(H,35,37)/t25-,29+/m1/s1
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9n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50137387
PNG
(((R)-3-Phenyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phe...)
Show SMILES O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(cc1)N1CCCCC1)OCc1ccccc1
Show InChI InChI=1S/C39H46N4O3/c44-38(37(26-20-32-15-7-2-8-16-32)42-39(45)46-30-33-17-9-3-10-18-33)41-35(21-19-31-13-5-1-6-14-31)29-40-34-22-24-36(25-23-34)43-27-11-4-12-28-43/h1-3,5-10,13-18,22-25,35,37,40H,4,11-12,19-21,26-30H2,(H,41,44)(H,42,45)/t35-,37+/m0/s1
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9n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin L


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1
Show InChI InChI=1S/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/m0/s1
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9.10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125974
PNG
(CHEMBL3627895 | US10189819, Example 46)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@H](c2nc3ccc(Cl)cc3[nH]2)c2cccc(F)c2)c(Cl)c1
Show InChI InChI=1S/C25H18Cl3FN6O/c1-13-31-12-35(34-13)17-9-19(27)23(20(28)10-17)25(36)30-11-18(14-3-2-4-16(29)7-14)24-32-21-6-5-15(26)8-22(21)33-24/h2-10,12,18H,11H2,1H3,(H,30,36)(H,32,33)/t18-/m0/s1
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9.80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Coagulation factor IX


(Homo sapiens (Human))
BDBM50125981
PNG
(CHEMBL3627901 | US10189819, Example 113)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3c(C)ccc(F)c3n2)c(Cl)c1
Show InChI InChI=1S/C28H21Cl2F2N5O/c1-15-6-8-24(32)27-20(15)7-9-25(35-27)21(17-4-3-5-18(31)10-17)13-33-28(38)26-22(29)11-19(12-23(26)30)37-14-34-16(2)36-37/h3-12,14,21H,13H2,1-2H3,(H,33,38)/t21-/m0/s1
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10n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate


Bioorg Med Chem Lett 25: 4945-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.04.057
BindingDB Entry DOI: 10.7270/Q20Z753B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50137393
PNG
(CHEMBL353725 | {(S)-1-[(S)-1-Benzyl-2-(4-piperidin...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CNc1ccc(cc1)N1CCCCC1)Cc1ccccc1
Show InChI InChI=1S/C34H44N4O3/c1-26(2)22-32(37-34(40)41-25-28-14-8-4-9-15-28)33(39)36-30(23-27-12-6-3-7-13-27)24-35-29-16-18-31(19-17-29)38-20-10-5-11-21-38/h3-4,6-9,12-19,26,30,32,35H,5,10-11,20-25H2,1-2H3,(H,36,39)(H,37,40)/t30-,32-/m0/s1
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10n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human cathepsin K


Bioorg Med Chem Lett 14: 87-90 (2003)


Article DOI: 10.1016/j.bmcl.2003.10.009
BindingDB Entry DOI: 10.7270/Q2930SKK
More data for this
Ligand-Target Pair
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