Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50008584 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 |
|---|
Melanocortin receptor 4
(Homo sapiens (Human)) | BDBM50452156
(CHEMBL4211294)Show SMILES CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C1=O)C(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC3=O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)[C@@H](C)O)[C@@H](C)O |r| Show InChI InChI=1S/C117H179N35O39S6/c1-49(2)32-65-114(189)150-29-18-24-75(150)105(180)144-86(51(5)6)108(183)137-68-43-192-193-44-69-101(176)147-91(56(12)157)113(188)140-71-46-195-196-47-72(141-112(187)90(55(11)156)146-96(171)62(26-27-84(166)167)129-80(162)39-126-94(68)169)102(177)143-85(50(3)4)107(182)128-37-79(161)124-38-83(165)142-88(53(9)154)110(185)139-70(99(174)134-64(35-78(119)160)97(172)149-92(57(13)158)116(191)152-31-17-23-74(152)104(179)127-41-82(164)131-69)45-194-197-48-73(103(178)148-89(54(10)155)111(186)132-61(22-16-28-122-117(120)121)95(170)133-63(34-77(118)159)93(168)125-40-81(163)130-65)138-109(184)87(52(7)8)145-106(181)76-25-19-30-151(76)115(190)66(135-98(173)67(42-153)136-100(71)175)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,49-57,61-76,85-92,123,153-158H,16-19,22-35,37-48H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,168)(H,126,169)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,170)(H,134,174)(H,135,173)(H,136,175)(H,137,183)(H,138,184)(H,139,185)(H,140,188)(H,141,187)(H,142,165)(H,143,177)(H,144,180)(H,145,181)(H,146,171)(H,147,176)(H,148,178)(H,149,172)(H,166,167)(H4,120,121,122)/t53-,54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,85+,86+,87+,88+,89+,90+,91+,92+/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK cell membranes after 1 hr by liquid scintillation counting |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
Lysine-specific demethylase 4A
(Homo sapiens (Human)) | BDBM50520629
(CHEMBL4532618)Show SMILES CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)CSC(=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)[C@H](C)O)[C@@H](C)O |r| Show InChI InChI=1S/C87H114N24O22S/c1-42(2)69-82(130)105-62(33-47-21-27-52(117)28-22-47)80(128)111-87(133)134-41-55(88)72(120)109-70(43(3)113)83(131)106-60(31-45-17-23-50(115)24-18-45)76(124)104-64(35-49-38-97-57-14-8-6-12-54(49)57)77(125)100-58(15-9-29-94-85(90)91)74(122)103-63(34-48-37-96-56-13-7-5-11-53(48)56)73(121)98-39-68(119)99-66(40-112)81(129)101-59(16-10-30-95-86(92)93)75(123)110-71(44(4)114)84(132)107-65(36-67(89)118)78(126)102-61(79(127)108-69)32-46-19-25-51(116)26-20-46/h5-8,11-14,17-28,37-38,42-44,55,58-66,69-71,96-97,112-117H,9-10,15-16,29-36,39-41,88H2,1-4H3,(H2,89,118)(H,98,121)(H,99,119)(H,100,125)(H,101,129)(H,102,126)(H,103,122)(H,104,124)(H,105,130)(H,106,131)(H,107,132)(H,108,127)(H,109,120)(H,110,123)(H4,90,91,94)(H4,92,93,95)(H,111,128,133)/t43-,44+,55-,58-,59-,60+,61-,62+,63-,64-,65-,66-,69-,70+,71-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of N-terminal His6-tagged KDM4A (1 to 359 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins foll... |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
ATPase family AAA domain-containing protein 2
(Homo sapiens (Human)) | BDBM50520627
(CHEMBL4536031)Show SMILES COc1cc(Cl)c(cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1)C(=O)N[C@@H](CN[C@@H]1CC[C@H](N)CC1)Cc1ccc(cc1)C#N |r,wU:31.33,34.37,15.16,wD:28.41,(53.24,-30.34,;54.54,-29.52,;54.48,-27.98,;55.78,-27.15,;55.71,-25.6,;57.01,-24.77,;54.34,-24.9,;53.05,-25.72,;53.11,-27.27,;51.81,-28.09,;51.72,-29.63,;50.23,-30.02,;49.4,-28.72,;47.87,-28.62,;47.01,-29.9,;45.48,-29.81,;44.79,-28.43,;44.62,-31.09,;43.09,-30.98,;42.23,-32.27,;42.92,-33.65,;42.07,-34.93,;44.46,-33.74,;45.31,-32.46,;50.38,-27.53,;54.27,-23.36,;55.57,-22.53,;52.9,-22.65,;52.83,-21.11,;54.13,-20.28,;54.06,-18.74,;55.36,-17.91,;56.72,-18.63,;58.02,-17.8,;57.95,-16.26,;59.25,-15.44,;56.59,-15.55,;55.28,-16.38,;51.47,-20.4,;50.17,-21.23,;48.81,-20.52,;47.51,-21.34,;47.58,-22.88,;48.96,-23.59,;50.25,-22.76,;46.29,-23.72,;44.99,-24.55,)| Show InChI InChI=1S/C38H44ClN5O3/c1-24-4-10-28(11-5-24)25(2)42-23-32-16-17-36(47-32)34-19-33(35(39)20-37(34)46-3)38(45)44-31(18-26-6-8-27(21-40)9-7-26)22-43-30-14-12-29(41)13-15-30/h4-11,16-17,19-20,25,29-31,42-43H,12-15,18,22-23,41H2,1-3H3,(H,44,45)/t25-,29-,30+,31-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 166 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Induction of ATAD2 bromodomain (unknown origin) dimerization |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
Parathyroid hormone/parathyroid hormone-related peptide receptor
(Homo sapiens (Human)) | BDBM50246250
(CHEMBL4106296)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)CC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC(N)=O)Cc1ccccc1)Cc1c[nH]c2ccccc12 |r| Show InChI InChI=1S/C192H307N55O50S2/c1-21-105(18)163(247-174(281)129(52-57-158(267)268)230-186(293)143(94-250)243-189(296)162(104(16)17)245-164(271)119(196)92-248)190(297)232-128(50-54-145(198)252)171(278)235-134(70-100(8)9)179(286)231-130(59-66-299-20)172(279)237-137(75-115-89-207-95-214-115)181(288)240-140(85-148(201)255)183(290)233-131(67-97(2)3)165(272)213-91-155(262)224-122(44-30-33-61-194)166(273)220-113(73-107-87-211-120-42-27-25-40-117(107)120)81-153(260)225-132(68-98(4)5)176(283)239-141(86-149(202)256)184(291)242-142(93-249)185(292)217-111(58-65-298-19)80-151(258)223-126(51-56-157(265)266)170(277)227-125(47-36-64-210-192(205)206)173(280)246-161(103(14)15)187(294)218-110(48-55-156(263)264)79-152(259)226-136(74-108-88-212-121-43-28-26-41-118(108)121)180(287)236-135(71-101(10)11)177(284)228-124(46-35-63-209-191(203)204)167(274)216-109(39-29-32-60-193)78-150(257)222-123(45-31-34-62-195)169(276)234-133(69-99(6)7)178(285)229-127(49-53-144(197)251)168(275)221-114(83-159(269)270)82-154(261)244-160(102(12)13)188(295)241-138(76-116-90-208-96-215-116)182(289)238-139(84-147(200)254)175(282)219-112(77-146(199)253)72-106-37-23-22-24-38-106/h22-28,37-38,40-43,87-90,95-105,109-114,119,122-143,160-163,211-212,248-250H,21,29-36,39,44-86,91-94,193-196H2,1-20H3,(H2,197,251)(H2,198,252)(H2,199,253)(H2,200,254)(H2,201,255)(H2,202,256)(H,207,214)(H,208,215)(H,213,272)(H,216,274)(H,217,292)(H,218,294)(H,219,282)(H,220,273)(H,221,275)(H,222,257)(H,223,258)(H,224,262)(H,225,260)(H,226,259)(H,227,277)(H,228,284)(H,229,285)(H,230,293)(H,231,286)(H,232,297)(H,233,290)(H,234,276)(H,235,278)(H,236,287)(H,237,279)(H,238,289)(H,239,283)(H,240,288)(H,241,295)(H,242,291)(H,243,296)(H,244,261)(H,245,271)(H,246,280)(H,247,281)(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H4,203,204,209)(H4,205,206,210)/t105-,109-,110-,111-,112-,113-,114+,119-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,160-,161-,162-,163-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | n/a | 0.130 | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Agonist activity at PTH1 receptor (unknown origin) assessed as induction of cAMP |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50520630
(CHEMBL4533247)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSCc3cc(CSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N2)cc(CSC[C@H](NC1=O)C(=O)NCC(O)=O)c3 |r| Show InChI InChI=1S/C81H120N24O26S3/c1-38(2)22-49-71(123)103-55(67(119)90-30-63(114)115)35-132-32-43-23-44-25-45(24-43)34-134-37-57(79(131)105-21-11-16-58(105)78(130)92-41(5)66(118)97-52(28-61(110)111)74(126)95-48(17-18-60(108)109)68(120)91-40(4)65(117)96-49)104-73(125)51(27-59(83)107)99-70(122)47(15-10-20-89-81(86)87)93-72(124)50(26-42-12-7-6-8-13-42)98-69(121)46(14-9-19-88-80(84)85)94-75(127)53(29-62(112)113)100-76(128)54(31-106)101-77(129)56(36-133-33-44)102-64(116)39(3)82/h6-8,12-13,23-25,38-41,46-58,106H,9-11,14-22,26-37,82H2,1-5H3,(H2,83,107)(H,90,119)(H,91,120)(H,92,130)(H,93,124)(H,94,127)(H,95,126)(H,96,117)(H,97,118)(H,98,121)(H,99,122)(H,100,128)(H,101,129)(H,102,116)(H,103,123)(H,104,125)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H4,84,85,88)(H4,86,87,89)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Binding affinity to human plasma kallikrein |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
Epidermal growth factor receptor substrate 15
(Homo sapiens) | BDBM50520628
(CHEMBL4526960)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC1=O)C(O)=O)c2 |r| Show InChI InChI=1S/C61H81N15O13S2/c1-33-51(79)74-50(34(2)77)57(85)72-45(27-49(63)78)59(87)76-23-11-20-48(76)56(84)70-43(25-35-12-4-3-5-13-35)53(81)73-46(60(88)89)32-91-30-37-15-8-14-36(24-37)29-90-31-40(62)58(86)75-22-10-19-47(75)55(83)71-44(26-38-28-67-41-17-7-6-16-39(38)41)54(82)69-42(52(80)68-33)18-9-21-66-61(64)65/h3-8,12-17,24,28,33-34,40,42-48,50,67,77H,9-11,18-23,25-27,29-32,62H2,1-2H3,(H2,63,78)(H,68,80)(H,69,82)(H,70,84)(H,71,83)(H,72,85)(H,73,81)(H,74,79)(H,88,89)(H4,64,65,66)/t33-,34+,40+,42-,43-,44-,45-,46-,47-,48-,50-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 370 | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of stonin-2 binding to Eps15 (unknown origin) |
J Med Chem 61: 9004-9029 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00378
BindingDB Entry DOI: 10.7270/Q2N301BF |
More data for this
Ligand-Target Pair | |
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