Compile Data Set for Download or QSAR

Found 117119 hits with Last Name = 'de' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Prothrombin (Homo sapiens (Human))	BDBM50292202 (CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...) Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096105 (2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ncc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C22H17F3N8O3S/c23-22(24,25)18-9-16(33(32-18)14-5-3-4-12(8-14)19(26)27)20(34)31-21-29-10-13(11-30-21)15-6-1-2-7-17(15)37(28,35)36/h1-11H,(H3,26,27)(H2,28,35,36)(H,29,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Nociceptin receptor (Homo sapiens (Human))	BDBM50004178 (Nociceptin | Nociceptin/orphanin FQ | ORPHANIN FQ) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O |r| Show InChI InChI=1S/C79H129N27O22/c1-41(2)33-54(72(122)95-44(5)66(116)103-56(36-59(84)110)73(123)102-53(77(127)128)27-28-58(83)109)104-70(120)49(23-13-15-29-80)100-69(119)52(26-18-32-90-79(87)88)99-65(115)43(4)96-75(125)57(40-107)105-71(121)50(24-14-16-30-81)101-68(118)51(25-17-31-89-78(85)86)98-64(114)42(3)94-61(112)39-93-76(126)63(45(6)108)106-74(124)55(35-47-21-11-8-12-22-47)97-62(113)38-91-60(111)37-92-67(117)48(82)34-46-19-9-7-10-20-46/h7-12,19-22,41-45,48-57,63,107-108H,13-18,23-40,80-82H2,1-6H3,(H2,83,109)(H2,84,110)(H,91,111)(H,92,117)(H,93,126)(H,94,112)(H,95,122)(H,96,125)(H,97,113)(H,98,114)(H,99,115)(H,100,119)(H,101,118)(H,102,123)(H,103,116)(H,104,120)(H,105,121)(H,106,124)(H,127,128)(H4,85,86,89)(H4,87,88,90)/t42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in HEK293 cells by scintillation counting analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00256 BindingDB Entry DOI: 10.7270/Q2VX0MDH
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM50292203 (CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...) Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7| Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Binding affinity against thrombin in human plasma				Bioorg Med Chem Lett 15: 2771-5 (2005) Article DOI: 10.1016/j.bmcl.2005.03.110 BindingDB Entry DOI: 10.7270/Q2PN96C6
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1 (Homo sapiens (Human))	BDBM50180775 (CHEMBL386763 | FV-Aib-TDVGPFAF | [Aib29,Asp31,Pro3...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r| Show InChI InChI=1S/C59H81N11O15/c1-32(2)46(67-52(78)41(30-45(73)74)64-55(81)48(35(6)71)68-58(85)59(7,8)69-56(82)47(33(3)4)66-50(76)39(60)27-36-19-12-9-13-20-36)54(80)61-31-44(72)70-26-18-25-43(70)53(79)63-40(28-37-21-14-10-15-22-37)51(77)62-34(5)49(75)65-42(57(83)84)29-38-23-16-11-17-24-38/h9-17,19-24,32-35,39-43,46-48,71H,18,25-31,60H2,1-8H3,(H,61,80)(H,62,77)(H,63,79)(H,64,81)(H,65,75)(H,66,76)(H,67,78)(H,68,85)(H,69,82)(H,73,74)(H,83,84)/t34-,35+,39-,40-,41-,42-,43-,46-,47-,48-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Leipzig Curated by ChEMBL					Assay Description Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells				J Med Chem 49: 616-24 (2006) Article DOI: 10.1021/jm050613s BindingDB Entry DOI: 10.7270/Q280526H
					More data for this Ligand-Target Pair
Trypsin (Homo sapiens (Human))	BDBM50507483 (CHEMBL4530379) Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N4)NC(=O)[C@@H](NC3=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2 |r| Show InChI InChI=1S/C136H220N46O44S6/c1-10-66(7)105-130(223)170-77(43-64(3)4)118(211)164-72(23-12-15-35-137)113(206)162-73(24-13-16-36-138)116(209)174-87-59-228-229-60-88-125(218)161-71(26-18-38-147-134(141)142)108(201)150-50-97(190)158-79(45-94(140)187)109(202)151-51-96(189)157-78(44-69-31-33-70(186)34-32-69)119(212)173-86-58-227-231-62-90(176-121(214)82(48-103(198)199)169-123(216)85(57-185)171-120(213)81(47-102(196)197)168-115(208)76(28-20-40-149-136(145)146)163-114(207)75(165-124(87)217)27-19-39-148-135(143)144)132(225)181-41-21-29-92(181)127(220)155-49-95(188)156-68(9)107(200)172-89(126(219)180-106(67(8)11-2)131(224)175-88)61-230-232-63-91(133(226)182-42-22-30-93(182)128(221)166-74(117(210)179-105)25-14-17-37-139)177-129(222)104(65(5)6)178-100(193)54-152-110(203)80(46-101(194)195)167-122(215)84(56-184)160-99(192)52-153-111(204)83(55-183)159-98(191)53-154-112(86)205/h31-34,64-68,71-93,104-106,183-186H,10-30,35-63,137-139H2,1-9H3,(H2,140,187)(H,150,201)(H,151,202)(H,152,203)(H,153,204)(H,154,205)(H,155,220)(H,156,188)(H,157,189)(H,158,190)(H,159,191)(H,160,192)(H,161,218)(H,162,206)(H,163,207)(H,164,211)(H,165,217)(H,166,221)(H,167,215)(H,168,208)(H,169,216)(H,170,223)(H,171,213)(H,172,200)(H,173,212)(H,174,209)(H,175,224)(H,176,214)(H,177,222)(H,178,193)(H,179,210)(H,180,219)(H,194,195)(H,196,197)(H,198,199)(H4,141,142,147)(H4,143,144,148)(H4,145,146,149)/t66-,67-,68-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,104-,105-,106-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of trypsin (unknown origin)				ACS Med Chem Lett 9: 1258-1262 (2018) Article DOI: 10.1021/acsmedchemlett.8b00422 BindingDB Entry DOI: 10.7270/Q2Q81HCD
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 [306-416] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50550812 (CHEMBL4756283) Show SMILES CCCn1c2ncn(NC(N)=O)c(=N)c2sc1=S Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111879 BindingDB Entry DOI: 10.7270/Q24T6P0P
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50493145 (CHEMBL2419149) Show SMILES Brc1ccc(\C=N\c2c(sc(=S)n2-c2ccccc2)C#N)cc1 Show InChI InChI=1S/C17H10BrN3S2/c18-13-8-6-12(7-9-13)11-20-16-15(10-19)23-17(22)21(16)14-4-2-1-3-5-14/h1-9,11H/b20-11+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00420	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay				Citation and Details Article DOI: 10.1016/j.ejmech.2019.111879 BindingDB Entry DOI: 10.7270/Q24T6P0P
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [333-460] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00430	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096099 (2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H21FN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1 (Homo sapiens (Human))	BDBM50180778 (CHEMBL2371891 | FV-Hyp-TDVGPFAF) Show SMILES CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(O)=O Show InChI InChI=1S/C60H81N11O16/c1-32(2)48(57(83)62-30-46(74)70-24-16-23-44(70)55(81)64-41(26-37-19-12-8-13-20-37)53(79)63-34(5)51(77)66-43(60(86)87)27-38-21-14-9-15-22-38)67-54(80)42(29-47(75)76)65-58(84)50(35(6)72)69-56(82)45-28-39(73)31-71(45)59(85)49(33(3)4)68-52(78)40(61)25-36-17-10-7-11-18-36/h7-15,17-22,32-35,39-45,48-50,72-73H,16,23-31,61H2,1-6H3,(H,62,83)(H,63,79)(H,64,81)(H,65,84)(H,66,77)(H,67,80)(H,68,78)(H,69,82)(H,75,76)(H,86,87)/t34-,35+,39+,40-,41-,42-,43-,44-,45-,48-,49-,50-/m0/s1	PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Leipzig Curated by ChEMBL					Assay Description Displacement of [3H-propionyl-K24] from halphaCGRP expressed in human neuroblastoma SK-N-MC cells				J Med Chem 49: 616-24 (2006) Article DOI: 10.1021/jm050613s BindingDB Entry DOI: 10.7270/Q280526H
					More data for this Ligand-Target Pair
Bone morphogenetic protein 1 (Homo sapiens (Human))	BDBM50458766 (CHEMBL4212386) Show SMILES CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1ccc(o1)-c1ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c1 |r| Show InChI InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	0.00680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to BMP1 (unknown origin) using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2 as substrate preincubated for 3 hrs followed by subs...				ACS Med Chem Lett 9: 736-740 (2018) Article DOI: 10.1021/acsmedchemlett.8b00173 BindingDB Entry DOI: 10.7270/Q2X35127
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bone morphogenetic protein 1 (Homo sapiens (Human))	BDBM50458766 (CHEMBL4212386) Show SMILES CCCCC[C@H]([C@@H](CC)N(O)C=O)C(=O)NCNC(=O)c1ccc(o1)-c1ccc(C(=O)N[C@@H](CC(O)=O)C(O)=O)c(OCC)c1 |r| Show InChI InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	0.00680	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
GlaxoSmithKline Pharmaceuticals Curated by ChEMBL					Assay Description Binding affinity to BMP1 (unknown origin) using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2 as substrate preincubated for 3 hrs followed by subs...				ACS Med Chem Lett 9: 736-740 (2018) Article DOI: 10.1021/acsmedchemlett.8b00173 BindingDB Entry DOI: 10.7270/Q2X35127
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bromodomain-containing protein 2 [348-455] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00690	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096101 (2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...) Show SMILES Cc1cc(C(=O)Nc2ccc(cn2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C23H21N7O3S/c1-14-11-19(30(29-14)17-6-4-5-15(12-17)22(24)25)23(31)28-21-10-9-16(13-27-21)18-7-2-3-8-20(18)34(26,32)33/h2-13H,1H3,(H3,24,25)(H2,26,32,33)(H,27,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Isoform C of Bromodomain-containing protein 4 (Short) (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00780	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096091 (2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C25H23N5O3S/c1-16-14-22(30(29-16)20-7-5-6-18(15-20)24(26)27)25(31)28-19-12-10-17(11-13-19)21-8-3-4-9-23(21)34(2,32)33/h3-15H,1-2H3,(H3,26,27)(H,28,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096110 (2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...) Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(c2)C(N)=N)C(F)(F)F)cc1 Show InChI InChI=1S/C25H20F3N5O3S/c1-37(35,36)21-8-3-2-7-19(21)15-9-11-17(12-10-15)31-24(34)20-14-22(25(26,27)28)32-33(20)18-6-4-5-16(13-18)23(29)30/h2-14H,1H3,(H3,29,30)(H,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Serine protease 1 (Bos taurus (bovine))	BDBM50124947 (CHEMBL453539) Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1([H])CSSC[C@]([H])(NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(O)=O)NC2=O)C(=O)N[C@@]([H])([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N2CCC[C@@]2([H])C(=O)N2CCC[C@@]2([H])C(=O)N[C@@]([H])([C@@H](C)CC)C(=O)N1 |r| Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The University of Queensland Curated by ChEMBL					Assay Description Inhibition of bovine beta-trypsin using Boc-QAR-MCA as substrate measured every 30 secs for 10 mins				Eur J Med Chem 155: 695-704 (2018) Article DOI: 10.1016/j.ejmech.2018.06.029 BindingDB Entry DOI: 10.7270/Q29026CK
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096085 (2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Cl)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H21ClN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096108 (2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cn1)-c1ccccc1S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C23H18F3N7O3S/c24-23(25,26)19-11-17(33(32-19)15-5-3-4-13(10-15)21(27)28)22(34)31-20-9-8-14(12-30-20)16-6-1-2-7-18(16)37(29,35)36/h1-12H,(H3,27,28)(H2,29,35,36)(H,30,31,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.00900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Neuropeptide FF receptor 1 (Homo sapiens (Human))	BDBM50029188 (CHEMBL2165920) Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |r| Show InChI InChI=1S/C45H72N14O10/c1-24(2)21-31(57-40(65)30(23-35(47)61)56-42(67)33-15-10-20-59(33)44(69)36(48)25(3)4)43(68)58-19-9-14-32(58)41(66)54-28(16-17-34(46)60)39(64)53-27(13-8-18-52-45(50)51)38(63)55-29(37(49)62)22-26-11-6-5-7-12-26/h5-7,11-12,24-25,27-33,36H,8-10,13-23,48H2,1-4H3,(H2,46,60)(H2,47,61)(H2,49,62)(H,53,64)(H,54,66)(H,55,63)(H,56,67)(H,57,65)(H4,50,51,52)/t27-,28-,29-,30-,31-,32-,33-,36-/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00256 BindingDB Entry DOI: 10.7270/Q2VX0MDH
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM484570 (US10934294, Example 91 | US10934294, Example 92 | ...) Show SMILES C[C@@H](c1ccc(nc1)C(F)(F)F)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncc(cn1)C1CC1 |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Assays for PDE 1 through 11 were performed in parallel at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. S...				US Patent US11028092 (2021) BindingDB Entry DOI: 10.7270/Q2XS5ZH4
					More data for this Ligand-Target Pair
Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (PDE9A2) (Homo sapiens (Human))	BDBM484541 (US10934294, Example 62 | US11028092, Example 63) Show SMILES CCc1cnc(nc1)C1CCC1c1nc2n(nc(C#N)c2c(=O)[nH]1)[C@@H](C)c1ccc(nc1)C(F)(F)F |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Human PDE9 (PDE9A2, GenBank Accession No. NM_001001567), full length with N-terminal GST tag, was purchased from BPS Bioscience. The fluorescence pol...				US Patent US10934294 (2021) BindingDB Entry DOI: 10.7270/Q2C250JS
					More data for this Ligand-Target Pair
Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (PDE9A2) (Homo sapiens (Human))	BDBM484529 (US10934294, Example 50 | US10934294, Example 51 | ...) Show SMILES CC(c1ccc(nc1)C1CC1)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Human PDE9 (PDE9A2, GenBank Accession No. NM_001001567), full length with N-terminal GST tag, was purchased from BPS Bioscience. The fluorescence pol...				US Patent US10934294 (2021) BindingDB Entry DOI: 10.7270/Q2C250JS
					More data for this Ligand-Target Pair
Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (PDE9A2) (Homo sapiens (Human))	BDBM484570 (US10934294, Example 91 | US10934294, Example 92 | ...) Show SMILES C[C@@H](c1ccc(nc1)C(F)(F)F)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncc(cn1)C1CC1 |r| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Human PDE9 (PDE9A2, GenBank Accession No. NM_001001567), full length with N-terminal GST tag, was purchased from BPS Bioscience. The fluorescence pol...				US Patent US10934294 (2021) BindingDB Entry DOI: 10.7270/Q2C250JS
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM484497 (US10934294, Example 19 | US10934294, Example 20 | ...) Show SMILES CC(c1ccc(cc1)C(F)(F)F)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncccn1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Assays for PDE 1 through 11 were performed in parallel at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. S...				US Patent US11028092 (2021) BindingDB Entry DOI: 10.7270/Q2XS5ZH4
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096098 (2-(3-Carbamimidoyl-phenyl)-5-methyl-2H-pyrazole-3-...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2Br)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H21BrN6O3S/c1-14-11-21(31(30-14)17-6-4-5-16(12-17)23(26)27)24(32)29-20-10-9-15(13-19(20)25)18-7-2-3-8-22(18)35(28,33)34/h2-13H,1H3,(H3,26,27)(H,29,32)(H2,28,33,34)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Isoform PDE9A2 of High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (PDE9A2) (Homo sapiens (Human))	BDBM484497 (US10934294, Example 19 | US10934294, Example 20 | ...) Show SMILES CC(c1ccc(cc1)C(F)(F)F)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncccn1 Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Human PDE9 (PDE9A2, GenBank Accession No. NM_001001567), full length with N-terminal GST tag, was purchased from BPS Bioscience. The fluorescence pol...				US Patent US10934294 (2021) BindingDB Entry DOI: 10.7270/Q2C250JS
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50343133 (1-(3-(2-(furan-2-yl)-8-methyl-8H-pyrazolo[4,3-e][1...) Show SMILES Cn1cc2c(n1)nc(NC(=O)N[n+]1ccccc1)n1nc(nc21)-c1ccco1 Show InChI InChI=1S/C17H13N9O2/c1-24-10-11-13(21-24)19-16(20-17(27)23-25-7-3-2-4-8-25)26-15(11)18-14(22-26)12-6-5-9-28-12/h2-10H,1H3,(H-,19,20,21,23,27)/p+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Antagonist activity at human adenosine A3 receptor				Bioorg Med Chem Lett 21: 2898-905 (2011) Article DOI: 10.1016/j.bmcl.2011.03.073 BindingDB Entry DOI: 10.7270/Q2VH5P5Z
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM484541 (US10934294, Example 62 | US11028092, Example 63) Show SMILES CCc1cnc(nc1)C1CCC1c1nc2n(nc(C#N)c2c(=O)[nH]1)[C@@H](C)c1ccc(nc1)C(F)(F)F |r| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Assays for PDE 1 through 11 were performed in parallel at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. S...				US Patent US11028092 (2021) BindingDB Entry DOI: 10.7270/Q2XS5ZH4
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36647 (3-Aminoindazole, 2) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc([NH-])c5c4)C3=O)cc12 |r| Show InChI InChI=1S/C35H35N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H5-,36,37,38,39,40,41)/q-1/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36648 (3-alkylaminoindazole cyclic urea, (H)) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(N)c5c4)C3=O)cc12 |r| Show InChI InChI=1S/C35H36N8O3/c36-33-25-15-23(11-13-27(25)38-40-33)19-42-29(17-21-7-3-1-4-8-21)31(44)32(45)30(18-22-9-5-2-6-10-22)43(35(42)46)20-24-12-14-28-26(16-24)34(37)41-39-28/h1-16,29-32,44-45H,17-20H2,(H3,36,38,40)(H3,37,39,41)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (Homo sapiens (Human))	BDBM484529 (US10934294, Example 50 | US10934294, Example 51 | ...) Show SMILES CC(c1ccc(nc1)C1CC1)n1nc(C#N)c2c1nc([nH]c2=O)C1CCC1c1ncccn1 Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description Assays for PDE 1 through 11 were performed in parallel at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. S...				US Patent US11028092 (2021) BindingDB Entry DOI: 10.7270/Q2XS5ZH4
					More data for this Ligand-Target Pair
5-hydroxytryptamine receptor 4 (GUINEA PIG)	BDBM82505 (CAS_121881 | NSC_121881 | SB204070) Show SMILES CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3OCCOc23)CC1 Show InChI InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Patents Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Roche Bioscience Curated by PDSP Ki Database									FASEB J 10: 1398-407 (1996) Article DOI: 10.1096/fasebj.10.12.8903510 BindingDB Entry DOI: 10.7270/Q2TQ602G
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 [71-194,348-455] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Bromodomain-containing protein 3 [24-144,306-416] (Homo sapiens (Human))	BDBM205453 (MTI (35)) Show SMILES Cc1sc-2c(c1C)C(=NC(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3c(C)c(C)sc3-n3c(C)nnc13)c1ccc(Cl)cc1)c1nnc(C)n-21)c1ccc(Cl)cc1 |r,c:8,43| Show InChI InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44?/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Bromodomain-containing protein 4 [44-168,333-460] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pharmaceutical Research Institute Curated by ChEMBL					Assay Description Tested in vitro for inhibition of human Coagulation factor X				J Med Chem 46: 5298-315 (2003) Article DOI: 10.1021/jm030212h BindingDB Entry DOI: 10.7270/Q2ZW1MP2
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	-61.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were determined ...				J Med Chem 46: 4405-18 (2003) Article DOI: 10.1021/jm020578e BindingDB Entry DOI: 10.7270/Q2TT4P78
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	0.0130	-61.5	n/a	n/a	n/a	n/a	n/a	7.0	22
Bristol-Myers Squibb Company					Assay Description Ki values were obtained from human purified enzyme. All assays were run in microtiter plates. Plates were read for 30 min at 405 nm. Rates were deter...				Bioorg Med Chem Lett 14: 5263-7 (2004) Article DOI: 10.1016/j.bmcl.2004.08.034 BindingDB Entry DOI: 10.7270/Q2TH8JX0
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM12751 (1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...) Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	0.0130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
Bromodomain-containing protein 2 [71-194] (Homo sapiens (Human))	BDBM205431 ((6S+2S)-PEG1 (7)) Show SMILES COC(=O)C[C@@H]1N=C(c2c(C)c(sc2-n2c(C)nnc12)C(=O)NCCOCCNC(=O)C[C@@H]1N=C(c2c(C)c(C)sc2-n2c(C)nnc12)c1ccc(Cl)cc1)c1ccc(Cl)cc1 |r,c:6,36| Show InChI InChI=1S/C43H42Cl2N10O5S2/c1-21-23(3)61-42-34(21)36(26-7-11-28(44)12-8-26)48-30(39-52-50-24(4)54(39)42)19-32(56)46-15-17-60-18-16-47-41(58)38-22(2)35-37(27-9-13-29(45)14-10-27)49-31(20-33(57)59-6)40-53-51-25(5)55(40)43(35)62-38/h7-14,30-31H,15-20H2,1-6H3,(H,46,56)(H,47,58)/t30-,31-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.0140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute					Assay Description Refer to DiscoverX				Nat Chem Biol 12: 1089-1096 (2016) Article DOI: 10.1038/nchembio.2209 BindingDB Entry DOI: 10.7270/Q2VQ31HW
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50096111 (2-(3-Carbamimidoyl-phenyl)-5-trifluoromethyl-2H-py...) Show SMILES NC(=N)c1cccc(c1)-n1nc(cc1C(=O)Nc1ccc(cc1)-c1ccccc1S(N)(=O)=O)C(F)(F)F Show InChI InChI=1S/C24H19F3N6O3S/c25-24(26,27)21-13-19(33(32-21)17-5-3-4-15(12-17)22(28)29)23(34)31-16-10-8-14(9-11-16)18-6-1-2-7-20(18)37(30,35)36/h1-13H,(H3,28,29)(H,31,34)(H2,30,35,36)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0150	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
DuPont Pharmaceuticals Company Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor X				J Med Chem 44: 566-78 (2001) BindingDB Entry DOI: 10.7270/Q2RF5VQK
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36656 (Cyclobutylmethyl cyclic urea) Show SMILES Nc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(CC4CCC4)C3=O)cc12 |r| Show InChI InChI=1S/C32H37N5O3/c33-31-25-16-24(14-15-26(25)34-35-31)20-37-28(18-22-10-5-2-6-11-22)30(39)29(38)27(17-21-8-3-1-4-9-21)36(32(37)40)19-23-12-7-13-23/h1-6,8-11,14-16,23,27-30,38-39H,7,12-13,17-20H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0160	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
D(2) dopamine receptor (Rattus norvegicus (rat))	BDBM50368742 (CHEMBL1169525) Show SMILES COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC2CCCC1N2Cc1ccc(F)cc1 |r| Show InChI InChI=1S/C22H25ClFN3O2/c1-29-21-11-18(25)17(23)10-16(21)22(28)26-19-9-15-3-2-4-20(19)27(15)12-13-5-7-14(24)8-6-13/h5-8,10-11,15,19-20H,2-4,9,12,25H2,1H3,(H,26,28)/t15?,19-,20?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0170	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of [125I]- NCQ 298 binding to D2 receptor of rat striatal tissue				J Med Chem 36: 3707-20 (1994) BindingDB Entry DOI: 10.7270/Q2MK6DH1
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM36649 (3-alkylaminoindazole cyclic urea, (Me)) Show SMILES CNc1n[nH]c2ccc(CN3[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@@H](Cc4ccccc4)N(Cc4ccc5[nH]nc(NC)c5c4)C3=O)cc12 |r| Show InChI InChI=1S/C37H40N8O3/c1-38-35-27-17-25(13-15-29(27)40-42-35)21-44-31(19-23-9-5-3-6-10-23)33(46)34(47)32(20-24-11-7-4-8-12-24)45(37(44)48)22-26-14-16-30-28(18-26)36(39-2)43-41-30/h3-18,31-34,46-47H,19-22H2,1-2H3,(H2,38,40,42)(H2,39,41,43)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
HIV-1 protease (Human immunodeficiency virus)	BDBM161 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(1...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccc3[nH]ncc3c2)C(=O)N(Cc2ccc3[nH]ncc3c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H34N6O3/c42-33-31(17-23-7-3-1-4-8-23)40(21-25-11-13-29-27(15-25)19-36-38-29)35(44)41(22-26-12-14-30-28(16-26)20-37-39-30)32(34(33)43)18-24-9-5-2-6-10-24/h1-16,19-20,31-34,42-43H,17-18,21-22H2,(H,36,38)(H,37,39)/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0180	n/a	n/a	n/a	n/a	n/a	n/a	5.5	n/a
DuPont Merck Pharmaceutical Company					Assay Description Protease inhibition fluorescence-based assay using cyclic ureas to inhibit HIV-protease.				Chem Biol 5: 597-608 (1998) Article DOI: 10.1016/s1074-5521(98)90117-x BindingDB Entry DOI: 10.7270/Q2R78CK2
					More data for this Ligand-Target Pair
cGMP-specific 3',5'-cyclic phosphodiesterase (Rattus norvegicus)	BDBM50163573 ((R)-3-(2,3-Dihydro-benzofuran-5-yl)-2-(5-pyridin-2...) Show SMILES Oc1c2CN([C@@H](c2nc2ccccc12)c1ccc2OCCc2c1)c1ncc(cn1)-c1ccccn1 Show InChI InChI=1S/C28H21N5O2/c34-27-20-5-1-2-7-23(20)32-25-21(27)16-33(26(25)18-8-9-24-17(13-18)10-12-35-24)28-30-14-19(15-31-28)22-6-3-4-11-29-22/h1-9,11,13-15,26H,10,12,16H2,(H,32,34)/t26-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0190	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Johnson& Johnson Pharmaceutical Research and Development Curated by ChEMBL					Assay Description Inhibition of phosphodiesterase 5 in rat fetal lung fibroblast (RFL-6) cells				J Med Chem 48: 2126-33 (2005) Article DOI: 10.1021/jm0401098 BindingDB Entry DOI: 10.7270/Q2WH2QR5
					More data for this Ligand-Target Pair

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