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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'G2/mitotic-specific cyclin B1' AND taxid = 10116   
Target
(Institution)
LigandTarget
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
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140090
PNG
(CHEMBL217150 | RDPCCSNPVCTVHNPQIC*)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H99N19O22S4/c1-29(2)18-37(76-57(98)39(24-85)78-60(101)43(28-110)80-59(100)41(26-108)72-49(89)23-66)63(104)84-17-7-10-46(84)65(106)83-16-6-9-45(83)62(103)81-42(27-109)58(99)71-30(3)52(93)70-31(4)53(94)73-35(20-47(67)87)55(96)77-38(21-48(68)88)64(105)82-15-5-8-44(82)61(102)75-36(22-50(90)91)56(97)74-34(19-32-11-13-33(86)14-12-32)54(95)79-40(25-107)51(69)92/h11-14,29-31,34-46,85-86,107-110H,5-10,15-28,66H2,1-4H3,(H2,67,87)(H2,68,88)(H2,69,92)(H,70,93)(H,71,99)(H,72,89)(H,73,94)(H,74,97)(H,75,102)(H,76,98)(H,77,96)(H,78,101)(H,79,95)(H,80,100)(H,81,103)(H,90,91)/t30-,31-,34-,35-,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1
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n/an/a 12.6n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


Citation and Details
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140091
PNG
(CHEMBL413505 | IRDgammaCCSNPACRVNNOHVC#)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(=O)NC(CC(C(O)=O)C(O)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CC(O)CC1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C84H137N31O30S4/c1-8-35(6)59(88)76(137)100-40(12-9-15-95-83(90)91)64(125)102-45(24-58(121)122)68(129)101-43(20-39(81(142)143)82(144)145)66(127)110-52(31-149)73(134)111-51(30-148)72(133)107-48(27-116)70(131)106-46(22-56(86)119)79(140)114-17-11-14-53(114)74(135)98-36(7)63(124)109-50(29-147)71(132)99-41(13-10-16-96-84(92)93)65(126)112-60(33(2)3)77(138)104-44(21-55(85)118)67(128)105-47(23-57(87)120)80(141)115-26-38(117)19-54(115)75(136)103-42(18-37-25-94-32-97-37)69(130)113-61(34(4)5)78(139)108-49(28-146)62(89)123/h25,32-36,38-54,59-61,116-117,146-149H,8-24,26-31,88H2,1-7H3,(H2,85,118)(H2,86,119)(H2,87,120)(H2,89,123)(H,94,97)(H,98,135)(H,99,132)(H,100,137)(H,101,129)(H,102,125)(H,103,136)(H,104,138)(H,105,128)(H,106,131)(H,107,133)(H,108,139)(H,109,124)(H,110,127)(H,111,134)(H,112,126)(H,113,130)(H,121,122)(H,142,143)(H,144,145)(H4,90,91,95)(H4,92,93,96)/t35-,36-,38?,40-,41-,42-,43?,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54?,59-,60-,61-/m0/s1
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n/an/a 48n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


Citation and Details
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140085
PNG
(CHEMBL266702 | GCCSLPPCAANNPDYC*)
Show SMILES CC(C)C[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@@H](CS)NC(=O)[C@@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(S)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H99N19O21S5/c1-29(2)18-37(76-57(97)39(24-85)78-60(100)43(28-109)80-59(99)41(26-107)72-49(88)23-66)63(103)84-17-7-10-46(84)65(105)83-16-6-9-45(83)62(102)81-42(27-108)58(98)71-30(3)52(92)70-31(4)53(93)73-35(20-47(67)86)55(95)77-38(21-48(68)87)64(104)82-15-5-8-44(82)61(101)75-36(22-50(89)90)56(96)74-34(19-32-11-13-33(110)14-12-32)54(94)79-40(25-106)51(69)91/h11-14,29-31,34-46,85,106-110H,5-10,15-28,66H2,1-4H3,(H2,67,86)(H2,68,87)(H2,69,91)(H,70,92)(H,71,98)(H,72,88)(H,73,93)(H,74,96)(H,75,101)(H,76,97)(H,77,95)(H,78,100)(H,79,94)(H,80,99)(H,81,102)(H,89,90)/t30-,31-,34-,35-,36-,37+,38-,39+,40-,41+,42-,43+,44+,45-,46-/m0/s1
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n/an/a 252n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


Citation and Details
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50140088
PNG
(CHEMBL451251 | GGCCSHPACAANNQDYC#)
Show SMILES C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(O)=O
Show InChI InChI=1S/C65H96N22O25S4/c1-27(74-60(106)41(23-114)84-53(99)29(3)75-63(109)44-5-4-12-87(44)64(110)38(14-31-19-70-26-72-31)82-59(105)39(21-88)83-62(108)42(24-115)85-61(107)40(22-113)76-49(94)20-71-48(93)18-66)51(97)73-28(2)52(98)78-35(15-46(68)91)57(103)80-36(16-47(69)92)56(102)77-33(10-11-45(67)90)54(100)81-37(17-50(95)96)58(104)79-34(13-30-6-8-32(89)9-7-30)55(101)86-43(25-116)65(111)112/h6-9,19,26-29,33-44,88-89,113-116H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,70,72)(H,71,93)(H,73,97)(H,74,106)(H,75,109)(H,76,94)(H,77,102)(H,78,98)(H,79,104)(H,80,103)(H,81,100)(H,82,105)(H,83,108)(H,84,99)(H,85,107)(H,86,101)(H,95,96)(H,111,112)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m0/s1
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n/an/a 367n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


Citation and Details
More data for this
Ligand-Target Pair
G2/mitotic-specific cyclin B1


(Rattus norvegicus)
BDBM50409922
PNG
(CHEMBL2092998)
Show SMILES C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(OS(O)(=O)=O)cc1)C(=O)N[C@@H](CS)C(N)=O
Show InChI InChI=1S/C65H97N23O27S5/c1-27(75-61(107)42(24-118)86-54(100)29(3)76-64(110)44-5-4-12-88(44)65(111)38(14-31-19-71-26-73-31)83-60(106)39(21-89)84-63(109)43(25-119)87-62(108)41(23-117)77-49(94)20-72-48(93)18-66)52(98)74-28(2)53(99)79-35(15-46(68)91)58(104)81-36(16-47(69)92)57(103)78-33(10-11-45(67)90)55(101)82-37(17-50(95)96)59(105)80-34(56(102)85-40(22-116)51(70)97)13-30-6-8-32(9-7-30)115-120(112,113)114/h6-9,19,26-29,33-44,89,116-119H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H2,70,97)(H,71,73)(H,72,93)(H,74,98)(H,75,107)(H,76,110)(H,77,94)(H,78,103)(H,79,99)(H,80,105)(H,81,104)(H,82,101)(H,83,106)(H,84,109)(H,85,102)(H,86,100)(H,87,108)(H,95,96)(H,112,113,114)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+/m0/s1
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n/an/a 836n/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibition of rat Nicotinic acetylcholine receptor alpha7 (nAChR) in Xenopus Oocytes


Citation and Details
More data for this
Ligand-Target Pair