Found 31 hits with Last Name = 'yakushiji' and Initial = 'f' 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 |
|---|
Tubulin beta chain
(Sus scrofa) | BDBM50030766
(CHEMBL3342339)Show SMILES O=C(c1ccccc1)c1cccc(\C=c2/[nH]c(=O)\c(=C\c3ccccn3)[nH]c2=O)c1 Show InChI InChI=1S/C24H17N3O3/c28-22(17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-20-23(29)27-21(24(30)26-20)15-19-11-4-5-12-25-19/h1-15H,(H,26,30)(H,27,29)/b20-14-,21-15- | PDB
UniProtKB/SwissProt
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| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Inhibition of porcine tubulin polymerization by spectrophotometry |
ACS Med Chem Lett 5: 1094-8 (2014)
Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50030765
(NPI-2358 | Plinabulin)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | PDB
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| PDB
Article
PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Inhibition of porcine tubulin polymerization by spectrophotometry |
ACS Med Chem Lett 5: 1094-8 (2014)
Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Growth/differentiation factor 8
(Homo sapiens (Human)) | BDBM50071379
(CHEMBL3410227)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r| | PDB
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PC cid
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UniChem
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| n/a | n/a | 4.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant myostatin pre-incubated with compound for 1 hr before addition to human HepG2 cells assessed as reduction in myostati... |
J Med Chem 58: 1544-9 (2015)
Article DOI: 10.1021/jm501170d
BindingDB Entry DOI: 10.7270/Q2DJ5HBF |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Homo sapiens (Human)) | BDBM50049422
(CHEMBL3315335)Show SMILES CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C39H70N12O8/c1-22(2)18-27(46-32(53)15-14-24-10-6-5-7-11-24)35(56)49-28(19-23(3)4)36(57)50-29(21-40)38(59)51-17-9-13-30(51)37(58)47-25(12-8-16-45-39(43)44)34(55)48-26(33(42)54)20-31(41)52/h22-30H,5-21,40H2,1-4H3,(H2,41,52)(H2,42,54)(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H4,43,44,45)/t25-,26-,27-,28-,29-,30-/m0/s1 | PDB
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UniChem
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| n/a | n/a | n/a | n/a | 6.40 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50049421
(CHEMBL3315349)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1 | PDB
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PubMed
| n/a | n/a | n/a | n/a | 0.430 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Homo sapiens (Human)) | BDBM50049423
(CHEMBL3315278)Show SMILES CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C45H68N14O8/c1-27(2)24-33(54-37(61)20-19-28-12-5-3-6-13-28)40(64)58-34(25-29-14-7-4-8-15-29)41(65)56-31(17-10-22-53-45(50)51)43(67)59-23-11-18-35(59)42(66)55-30(16-9-21-52-44(48)49)39(63)57-32(38(47)62)26-36(46)60/h3-8,12-15,27,30-35H,9-11,16-26H2,1-2H3,(H2,46,60)(H2,47,62)(H,54,61)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/m0/s1 | PDB
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PC sid
UniChem
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| n/a | n/a | n/a | n/a | 8.40 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Partial agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50049424
(CHEMBL3315348)Show SMILES NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(N)=O |r| Show InChI InChI=1S/C51H67N15O8/c52-42(67)29-38(44(53)69)64-45(70)36(15-7-23-59-50(54)55)62-48(73)41-17-9-25-66(41)49(74)37(16-8-24-60-51(56)57)63-47(72)40(27-31-10-2-1-3-11-31)65-46(71)39(61-43(68)21-19-32-12-6-22-58-30-32)28-33-18-20-34-13-4-5-14-35(34)26-33/h1-6,10-14,18,20,22,26,30,36-41H,7-9,15-17,19,21,23-25,27-29H2,(H2,52,67)(H2,53,69)(H,61,68)(H,62,73)(H,63,72)(H,64,70)(H,65,71)(H4,54,55,59)(H4,56,57,60)/t36-,37-,38-,39-,40-,41-/m0/s1 | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | n/a | n/a | 2.20 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Partial agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50049423
(CHEMBL3315278)Show SMILES CC(C)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C45H68N14O8/c1-27(2)24-33(54-37(61)20-19-28-12-5-3-6-13-28)40(64)58-34(25-29-14-7-4-8-15-29)41(65)56-31(17-10-22-53-45(50)51)43(67)59-23-11-18-35(59)42(66)55-30(16-9-21-52-44(48)49)39(63)57-32(38(47)62)26-36(46)60/h3-8,12-15,27,30-35H,9-11,16-26H2,1-2H3,(H2,46,60)(H2,47,62)(H,54,61)(H,55,66)(H,56,65)(H,57,63)(H,58,64)(H4,48,49,52)(H4,50,51,53)/t30-,31-,32-,33-,34-,35-/m0/s1 | PDB
UniProtKB/SwissProt
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PC cid
PC sid
UniChem
Similars
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PubMed
| n/a | n/a | n/a | n/a | 9 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Partial agonist activity at human NMUR1 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Mus musculus) | BDBM50049425
(CHEMBL3356083)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C54H78N16O10/c1-31(2)26-40(68-50(78)41(28-32-12-5-3-6-13-32)67-46(74)36(55)27-34-19-21-35(71)22-20-34)48(76)69-42(29-33-14-7-4-8-15-33)49(77)65-38(17-10-24-63-54(60)61)52(80)70-25-11-18-43(70)51(79)64-37(16-9-23-62-53(58)59)47(75)66-39(45(57)73)30-44(56)72/h3-8,12-15,19-22,31,36-43,71H,9-11,16-18,23-30,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,79)(H,65,77)(H,66,75)(H,67,74)(H,68,78)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 | UniProtKB/SwissProt
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| n/a | n/a | n/a | n/a | 3 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at mouse NMUR2 expressed in HEK293 cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Mus musculus) | BDBM50049425
(CHEMBL3356083)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C54H78N16O10/c1-31(2)26-40(68-50(78)41(28-32-12-5-3-6-13-32)67-46(74)36(55)27-34-19-21-35(71)22-20-34)48(76)69-42(29-33-14-7-4-8-15-33)49(77)65-38(17-10-24-63-54(60)61)52(80)70-25-11-18-43(70)51(79)64-37(16-9-23-62-53(58)59)47(75)66-39(45(57)73)30-44(56)72/h3-8,12-15,19-22,31,36-43,71H,9-11,16-18,23-30,55H2,1-2H3,(H2,56,72)(H2,57,73)(H,64,79)(H,65,77)(H,66,75)(H,67,74)(H,68,78)(H,69,76)(H4,58,59,62)(H4,60,61,63)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1 | Reactome pathway
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| n/a | n/a | n/a | n/a | 9.5 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at mouse NMUR1 expressed in HEK293 cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Mus musculus) | BDBM50049426
(CHEMBL3356082)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C51H71N13O10/c1-29(2)24-38(62-48(72)40(27-32-14-8-5-9-15-32)61-44(68)35(52)25-33-18-20-34(65)21-19-33)47(71)63-39(26-31-12-6-4-7-13-31)46(70)58-30(3)50(74)64-23-11-17-41(64)49(73)59-36(16-10-22-57-51(55)56)45(69)60-37(43(54)67)28-42(53)66/h4-9,12-15,18-21,29-30,35-41,65H,10-11,16-17,22-28,52H2,1-3H3,(H2,53,66)(H2,54,67)(H,58,70)(H,59,73)(H,60,69)(H,61,68)(H,62,72)(H,63,71)(H4,55,56,57)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1 | Reactome pathway
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UniChem
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PubMed
| n/a | n/a | n/a | n/a | 2.41E+3 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at mouse NMUR1 expressed in HEK293 cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Mus musculus) | BDBM50049426
(CHEMBL3356082)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C51H71N13O10/c1-29(2)24-38(62-48(72)40(27-32-14-8-5-9-15-32)61-44(68)35(52)25-33-18-20-34(65)21-19-33)47(71)63-39(26-31-12-6-4-7-13-31)46(70)58-30(3)50(74)64-23-11-17-41(64)49(73)59-36(16-10-22-57-51(55)56)45(69)60-37(43(54)67)28-42(53)66/h4-9,12-15,18-21,29-30,35-41,65H,10-11,16-17,22-28,52H2,1-3H3,(H2,53,66)(H2,54,67)(H,58,70)(H,59,73)(H,60,69)(H,61,68)(H,62,72)(H,63,71)(H4,55,56,57)/t30-,35-,36-,37-,38-,39-,40-,41-/m0/s1 | UniProtKB/SwissProt
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| Article
PubMed
| n/a | n/a | n/a | n/a | 156 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at mouse NMUR2 expressed in HEK293 cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Growth/differentiation factor 8
(Homo sapiens (Human)) | BDBM50071379
(CHEMBL3410227)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r| | PDB
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PubMed
| n/a | n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay |
J Med Chem 58: 1544-9 (2015)
Article DOI: 10.1021/jm501170d
BindingDB Entry DOI: 10.7270/Q2DJ5HBF |
More data for this
Ligand-Target Pair | |
Growth/differentiation factor 8
(Homo sapiens (Human)) | BDBM50071380
(CHEMBL3410232)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r| | PDB
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| n/a | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay |
J Med Chem 58: 1544-9 (2015)
Article DOI: 10.1021/jm501170d
BindingDB Entry DOI: 10.7270/Q2DJ5HBF |
More data for this
Ligand-Target Pair | |
Growth/differentiation factor 8
(Homo sapiens (Human)) | BDBM50071381
(CHEMBL3410234)Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O |r| Show InChI InChI=1S/C119H212N40O31/c1-17-61(11)89(111(186)144-71(31-22-24-46-121)102(177)156-90(62(12)18-2)112(187)146-76(40-43-86(124)165)104(179)158-92(64(14)20-4)114(189)152-80(53-60(9)10)106(181)153-83(56-160)109(184)142-70(30-21-23-45-120)99(174)149-79(52-59(7)8)105(180)141-72(32-26-48-136-117(129)130)98(173)148-78(94(126)169)51-58(5)6)155-95(170)65(15)139-97(172)77(41-44-88(167)168)147-113(188)91(63(13)19-3)157-103(178)74(34-28-50-138-119(133)134)143-110(185)84(57-161)154-107(182)81(54-67-35-37-68(163)38-36-67)150-100(175)73(33-27-49-137-118(131)132)145-115(190)93(66(16)162)159-108(183)82(55-87(125)166)151-101(176)75(39-42-85(123)164)140-96(171)69(122)29-25-47-135-116(127)128/h35-38,58-66,69-84,89-93,160-163H,17-34,39-57,120-122H2,1-16H3,(H2,123,164)(H2,124,165)(H2,125,166)(H2,126,169)(H,139,172)(H,140,171)(H,141,180)(H,142,184)(H,143,185)(H,144,186)(H,145,190)(H,146,187)(H,147,188)(H,148,173)(H,149,174)(H,150,175)(H,151,176)(H,152,189)(H,153,181)(H,154,182)(H,155,170)(H,156,177)(H,157,178)(H,158,179)(H,159,183)(H,167,168)(H4,127,128,135)(H4,129,130,136)(H4,131,132,137)(H4,133,134,138)/t61-,62-,63-,64-,65-,66+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,89-,90-,91-,92-,93-/m0/s1 | PDB
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UniChem
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PubMed
| n/a | n/a | n/a | 117 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to recombinant myostatin (unknown origin) by surface plasmon resonance assay |
J Med Chem 58: 1544-9 (2015)
Article DOI: 10.1021/jm501170d
BindingDB Entry DOI: 10.7270/Q2DJ5HBF |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Homo sapiens (Human)) | BDBM50049421
(CHEMBL3315349)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1 | PDB
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PubMed
| n/a | n/a | n/a | n/a | 0.920 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method |
ACS Med Chem Lett 6: 302-7 (2015)
Article DOI: 10.1021/ml500494j
BindingDB Entry DOI: 10.7270/Q2TM7CVP |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Homo sapiens (Human)) | BDBM50085928
(CHEMBL3425593)Show SMILES NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O |r| Show InChI InChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.60 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR2 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method |
ACS Med Chem Lett 6: 302-7 (2015)
Article DOI: 10.1021/ml500494j
BindingDB Entry DOI: 10.7270/Q2TM7CVP |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50049421
(CHEMBL3315349)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 0.140 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method |
ACS Med Chem Lett 6: 302-7 (2015)
Article DOI: 10.1021/ml500494j
BindingDB Entry DOI: 10.7270/Q2TM7CVP |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 1
(Homo sapiens (Human)) | BDBM50085928
(CHEMBL3425593)Show SMILES NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(N)=O |r| Show InChI InChI=1S/C47H62FN15O8S/c48-28-15-13-26(14-16-28)21-35(62-43(69)36(58-39(65)23-29-7-6-20-72-29)22-27-25-57-31-9-2-1-8-30(27)31)42(68)60-33(11-4-18-56-47(53)54)45(71)63-19-5-12-37(63)44(70)59-32(10-3-17-55-46(51)52)41(67)61-34(40(50)66)24-38(49)64/h1-2,6-9,13-16,20,25,32-37,57H,3-5,10-12,17-19,21-24H2,(H2,49,64)(H2,50,66)(H,58,65)(H,59,70)(H,60,68)(H,61,67)(H,62,69)(H4,51,52,55)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 0.0830 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR1 expressed in CHO cells assessed as intracellular calcium flux at by Fluo-4 AM dye based fluorometric imaging method |
ACS Med Chem Lett 6: 302-7 (2015)
Article DOI: 10.1021/ml500494j
BindingDB Entry DOI: 10.7270/Q2TM7CVP |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50030765
(NPI-2358 | Plinabulin)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | PDB
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PubMed
| n/a | n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
Bioorg Med Chem 19: 595-602 (2011)
Article DOI: 10.1016/j.bmc.2010.10.055
BindingDB Entry DOI: 10.7270/Q2WS8X2Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50483308
(CHEMBL1643852)Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCn3cc(CC(C)(C)c4ocnc4\C=c4/[nH]c(=O)\c(=C\c5cccc(c5)C(=O)c5ccccc5)[nH]c4=O)nn3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C53H67N11O8S/c1-53(2,49-39(57-34-72-49)30-41-51(70)58-40(50(69)59-41)29-35-16-14-19-37(28-35)48(68)36-17-6-3-7-18-36)31-38-32-64(63-62-38)27-15-26-56-45(66)22-9-5-12-24-54-44(65)21-8-4-13-25-55-46(67)23-11-10-20-43-47-42(33-73-43)60-52(71)61-47/h3,6-7,14,16-19,28-30,32,34,42-43,47H,4-5,8-13,15,20-27,31,33H2,1-2H3,(H,54,65)(H,55,67)(H,56,66)(H,58,70)(H,59,69)(H2,60,61,71)/b40-29-,41-30-/t42-,43-,47-/m0/s1 | PDB
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| n/a | n/a | n/a | 1.79E+4 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
Bioorg Med Chem 19: 595-602 (2011)
Article DOI: 10.1016/j.bmc.2010.10.055
BindingDB Entry DOI: 10.7270/Q2WS8X2Q |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50014846
((S)-N-(5,6,7,9-tetrahydro-1,2,3,10-tetramethoxy-9-...)Show SMILES COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r| Show InChI InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 | PDB
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| n/a | n/a | n/a | 3.70E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
Bioorg Med Chem 19: 595-602 (2011)
Article DOI: 10.1016/j.bmc.2010.10.055
BindingDB Entry DOI: 10.7270/Q2WS8X2Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50482142
(CHEMBL1096312 | KPU-244-B3)Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(cc3)C(=O)c3cccc(\C=c4/[nH]c(=O)\c(=C\c5ncoc5C(C)(C)C)[nH]c4=O)c3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C85H130N16O14S/c1-85(2,3)79-65(95-58-115-79)55-67-83(113)98-66(82(112)99-67)54-60-29-28-30-62(53-60)78(109)61-43-41-59(42-44-61)56-94-75(107)38-14-7-25-49-90-71(103)35-11-4-22-47-88-70(102)34-10-5-23-48-89-73(105)37-13-8-27-52-93-80(110)63(31-18-20-45-86)97-81(111)64(32-19-21-46-87)96-76(108)40-15-9-26-51-91-72(104)36-12-6-24-50-92-74(106)39-17-16-33-69-77-68(57-116-69)100-84(114)101-77/h28-30,41-44,53-55,58,63-64,68-69,77H,4-27,31-40,45-52,56-57,86-87H2,1-3H3,(H,88,102)(H,89,105)(H,90,103)(H,91,104)(H,92,106)(H,93,110)(H,94,107)(H,96,108)(H,97,111)(H,98,113)(H,99,112)(H2,100,101,114)/b66-54-,67-55-/t63-,64-,68-,69-,77-/m0/s1 | PDB
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| n/a | n/a | n/a | 2.52E+4 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to pig tubulin after 1 hr by fluorescence quenching analysis |
Bioorg Med Chem 18: 3169-74 (2010)
Article DOI: 10.1016/j.bmc.2010.03.037
BindingDB Entry DOI: 10.7270/Q2QR50Z5 |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50030765
(NPI-2358 | Plinabulin)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | PDB
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| n/a | n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to pig tubulin after 1 hr by fluorescence quenching analysis |
Bioorg Med Chem 18: 3169-74 (2010)
Article DOI: 10.1016/j.bmc.2010.03.037
BindingDB Entry DOI: 10.7270/Q2QR50Z5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50482143
(CHEMBL1077255 | KPU-244-B2)Show SMILES [H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCc3ccc(cc3)C(=O)c3cccc(\C=c4/[nH]c(=O)\c(=C\c5ncoc5C(C)(C)C)[nH]c4=O)c3)[C@@]1([H])NC(=O)N2 |r| Show InChI InChI=1S/C49H62N8O8S/c1-49(2,3)45-35(53-30-65-45)27-37-47(63)54-36(46(62)55-37)26-32-13-12-14-34(25-32)44(61)33-21-19-31(20-22-33)28-52-42(60)17-7-5-11-23-50-40(58)16-6-4-10-24-51-41(59)18-9-8-15-39-43-38(29-66-39)56-48(64)57-43/h12-14,19-22,25-27,30,38-39,43H,4-11,15-18,23-24,28-29H2,1-3H3,(H,50,58)(H,51,59)(H,52,60)(H,54,63)(H,55,62)(H2,56,57,64)/b36-26-,37-27-/t38-,39-,43-/m0/s1 | PDB
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| n/a | n/a | n/a | 9.74E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to pig tubulin after 1 hr by fluorescence quenching analysis |
Bioorg Med Chem 18: 3169-74 (2010)
Article DOI: 10.1016/j.bmc.2010.03.037
BindingDB Entry DOI: 10.7270/Q2QR50Z5 |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50030765
(NPI-2358 | Plinabulin)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | PDB
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| n/a | n/a | n/a | 1.06E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
J Med Chem 55: 1056-71 (2012)
Article DOI: 10.1021/jm2009088
BindingDB Entry DOI: 10.7270/Q20R9S8Q |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50485035
(CHEMBL2024561)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2cccc(c2)C(=O)c2ccccc2)[nH]c1=O Show InChI InChI=1S/C26H24N4O3/c1-26(2,3)23-19(27-15-28-23)14-21-25(33)29-20(24(32)30-21)13-16-8-7-11-18(12-16)22(31)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,27,28)(H,29,33)(H,30,32)/b20-13-,21-14- | PDB
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| n/a | n/a | n/a | 620 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
J Med Chem 55: 1056-71 (2012)
Article DOI: 10.1021/jm2009088
BindingDB Entry DOI: 10.7270/Q20R9S8Q |
More data for this
Ligand-Target Pair | |
Neuromedin-U receptor 2
(Homo sapiens (Human)) | BDBM50049421
(CHEMBL3315349)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O |r| Show InChI InChI=1S/C141H203N41O38/c1-74(2)61-94(125(208)173-98(65-80-33-17-9-18-34-80)128(211)169-92(40-24-58-158-141(153)154)136(219)181-59-25-41-104(181)133(216)168-86(38-22-56-156-139(149)150)118(201)170-93(114(146)197)68-108(145)189)171-129(212)99(66-81-35-19-10-20-36-81)174-126(209)95(67-82-43-45-83(186)46-44-82)161-109(190)70-159-117(200)85(37-21-55-155-138(147)148)163-132(215)102(72-184)178-121(204)88(47-51-106(143)187)167-131(214)101(71-183)177-115(198)76(5)160-124(207)96(63-78-29-13-7-14-30-78)175-134(217)105-42-26-60-182(105)137(220)103(73-185)179-122(205)89(48-52-107(144)188)165-127(210)97(64-79-31-15-8-16-32-79)172-120(203)91(50-54-111(193)194)164-119(202)90(49-53-110(191)192)166-130(213)100(69-112(195)196)176-135(218)113(75(3)4)180-123(206)87(39-23-57-157-140(151)152)162-116(199)84(142)62-77-27-11-6-12-28-77/h6-20,27-36,43-46,74-76,84-105,113,183-186H,21-26,37-42,47-73,142H2,1-5H3,(H2,143,187)(H2,144,188)(H2,145,189)(H2,146,197)(H,159,200)(H,160,207)(H,161,190)(H,162,199)(H,163,215)(H,164,202)(H,165,210)(H,166,213)(H,167,214)(H,168,216)(H,169,211)(H,170,201)(H,171,212)(H,172,203)(H,173,208)(H,174,209)(H,175,217)(H,176,218)(H,177,198)(H,178,204)(H,179,205)(H,180,206)(H,191,192)(H,193,194)(H,195,196)(H4,147,148,155)(H4,149,150,156)(H4,151,152,157)(H4,153,154,158)/t76-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,113-/m0/s1 | PDB
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| n/a | n/a | n/a | n/a | 2.5 | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Agonist activity at human NMUR2 expressed in CHO cells by calcium mobilization assay |
J Med Chem 57: 6583-93 (2014)
Article DOI: 10.1021/jm500599s
BindingDB Entry DOI: 10.7270/Q2FQ9Z71 |
More data for this
Ligand-Target Pair | |
Tubulin beta chain
(Sus scrofa) | BDBM50485036
(CHEMBL2024544)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2cc(F)ccc2F)[nH]c1=O Show InChI InChI=1S/C19H18F2N4O2/c1-19(2,3)16-13(22-9-23-16)8-15-18(27)24-14(17(26)25-15)7-10-6-11(20)4-5-12(10)21/h4-9H,1-3H3,(H,22,23)(H,24,27)(H,25,26)/b14-7-,15-8- | PDB
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| n/a | n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin after 1 hr by spectrofluorometric analysis |
J Med Chem 55: 1056-71 (2012)
Article DOI: 10.1021/jm2009088
BindingDB Entry DOI: 10.7270/Q20R9S8Q |
More data for this
Ligand-Target Pair | |
Tubulin alpha-1A/beta chain
(Sus scrofa (Pig)) | BDBM50030765
(NPI-2358 | Plinabulin)Show SMILES CC(C)(C)c1[nH]cnc1\C=c1/[nH]c(=O)\c(=C\c2ccccc2)[nH]c1=O Show InChI InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10- | PDB
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| n/a | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin incubated for 1 hr by spectrofluorometry |
ACS Med Chem Lett 5: 1094-8 (2014)
Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tubulin beta chain
(Sus scrofa) | BDBM50030766
(CHEMBL3342339)Show SMILES O=C(c1ccccc1)c1cccc(\C=c2/[nH]c(=O)\c(=C\c3ccccn3)[nH]c2=O)c1 Show InChI InChI=1S/C24H17N3O3/c28-22(17-8-2-1-3-9-17)18-10-6-7-16(13-18)14-20-23(29)27-21(24(30)26-20)15-19-11-4-5-12-25-19/h1-15H,(H,26,30)(H,27,29)/b20-14-,21-15- | PDB
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| n/a | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a |
Tokyo University of Pharmacy and Life Sciences
Curated by ChEMBL
| Assay Description
Binding affinity to porcine tubulin incubated for 1 hr by spectrofluorometry |
ACS Med Chem Lett 5: 1094-8 (2014)
Article DOI: 10.1021/ml5001883
BindingDB Entry DOI: 10.7270/Q2R49SCP |
More data for this
Ligand-Target Pair | |
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