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PubMed code 25763473

Compile data set for download or QSAR
Found 108 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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0.700n/an/an/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate by Lineweaver-Burk plot analysis in prese...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081539
PNG
(CHEMBL3422104)
Show SMILES CC(C)CNc1nc(cn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1)-c1cccc2ncccc12
Show InChI InChI=1S/C29H28N6O/c1-18(2)15-31-27-28-32-16-26(19-8-10-20(11-9-19)29(36)33-21-12-13-21)35(28)17-25(34-27)23-5-3-7-24-22(23)6-4-14-30-24/h3-11,14,16-18,21H,12-13,15H2,1-2H3,(H,31,34)(H,33,36)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TTK


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081607
PNG
(CHEMBL3422080)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1
Show InChI InChI=1/C31H39N5O3/c37-30(32-21-31(12-2-1-3-13-31)35-14-16-38-17-15-35)23-6-11-28-27(18-23)29(34-33-28)22-4-7-24(8-5-22)36-25-9-10-26(36)20-39-19-25/h4-8,11,18,25-26H,1-3,9-10,12-17,19-21H2,(H,32,37)(H,33,34)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081597
PNG
(CHEMBL3422095)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ncccn1 |r,@:7|
Show InChI InChI=1/C31H34N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-10,13-16,19,23-25,29,38H,1-2,4-5,11-12,17-18H2,(H,34,39)(H,35,36)/t23-,24-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081578
PNG
(CHEMBL3422091)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081574
PNG
(CHEMBL3422086)
Show SMILES O=C(N[C@@H](C1CCCC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C31H33N5O2/c37-31(33-30(20-5-1-2-6-20)28-7-3-4-16-32-28)22-10-15-27-26(17-22)29(35-34-27)21-8-11-23(12-9-21)36-24-13-14-25(36)19-38-18-24/h3-4,7-12,15-17,20,24-25,30H,1-2,5-6,13-14,18-19H2,(H,33,37)(H,34,35)/t24?,25?,30-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081609
PNG
(CHEMBL3422084)
Show SMILES O=C(N[C@@H](C1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C29H29N5O2/c35-29(31-28(19-4-5-19)26-3-1-2-14-30-26)20-8-13-25-24(15-20)27(33-32-25)18-6-9-21(10-7-18)34-22-11-12-23(34)17-36-16-22/h1-3,6-10,13-15,19,22-23,28H,4-5,11-12,16-17H2,(H,31,35)(H,32,33)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081600
PNG
(CHEMBL3422099)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](CC1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H33N5O2/c37-25-17-23-11-12-24(18-25)36(23)22-9-6-20(7-10-22)30-26-16-21(8-13-27(26)34-35-30)31(38)33-29(15-19-4-5-19)28-3-1-2-14-32-28/h1-3,6-10,13-14,16,19,23-25,29,37H,4-5,11-12,15,17-18H2,(H,33,38)(H,34,35)/t23-,24-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081578
PNG
(CHEMBL3422091)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081598
PNG
(CHEMBL3422097)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](CC(C)C)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081595
PNG
(CHEMBL3422093)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081552
PNG
(CHEMBL3422063)
Show SMILES CC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl |r|
Show InChI InChI=1/C29H31ClN4O2/c1-3-26(23-6-4-5-7-25(23)30)31-29(35)20-10-13-27-24(18-20)28(33-32-27)19-8-11-21(12-9-19)36-22-14-16-34(2)17-15-22/h4-13,18,22,26H,3,14-17H2,1-2H3,(H,31,35)(H,32,33)/t26-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081573
PNG
(CHEMBL3422085)
Show SMILES O=C(N[C@H](C1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C29H29N5O2/c35-29(31-28(19-4-5-19)26-3-1-2-14-30-26)20-8-13-25-24(15-20)27(33-32-25)18-6-9-21(10-7-18)34-22-11-12-23(34)17-36-16-22/h1-3,6-10,13-15,19,22-23,28H,4-5,11-12,16-17H2,(H,31,35)(H,32,33)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081571
PNG
(CHEMBL3422083)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1)c1ccccc1Cl |r|
Show InChI InChI=1/C30H31ClN4O2/c1-18(2)28(24-5-3-4-6-26(24)31)32-30(36)20-9-14-27-25(15-20)29(34-33-27)19-7-10-21(11-8-19)35-22-12-13-23(35)17-37-16-22/h3-11,14-15,18,22-23,28H,12-13,16-17H2,1-2H3,(H,32,36)(H,33,34)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081601
PNG
(CHEMBL3422102)
Show SMILES [H][C@]12COC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CCCC1)c1ccccn1 |r,@:8,THB:9:8:11:2.4.3|
Show InChI InChI=1/C32H35N5O3/c38-26-16-24-18-40-19-25(17-26)37(24)23-11-8-21(9-12-23)30-27-15-22(10-13-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-14-33-29/h3-4,7-15,20,24-26,31,38H,1-2,5-6,16-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081605
PNG
(CHEMBL3422077)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(C1CCC1)c1ccsc1)N2C=O |r|
Show InChI InChI=1/C31H32N4O3S/c36-18-35-23-7-8-24(35)16-26(15-23)38-25-9-4-20(5-10-25)30-27-14-21(6-11-28(27)33-34-30)31(37)32-29(19-2-1-3-19)22-12-13-39-17-22/h4-6,9-14,17-19,23-24,26,29H,1-3,7-8,15-16H2,(H,32,37)(H,33,34)/t23-,24+,26+,29?
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081551
PNG
(CHEMBL3422062)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C30H32N4O2/c1-34-17-15-25(16-18-34)36-24-12-9-22(10-13-24)29-26-19-23(11-14-27(26)32-33-29)30(35)31-28(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-14,19,21,25,28H,7-8,15-18H2,1H3,(H,31,35)(H,32,33)
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n/an/a 2.60n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081541
PNG
(CHEMBL3422053)
Show SMILES CN(C)CCCc1ccc(cc1S(C)(=O)=O)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C29H35N5O3S2/c1-33(2)13-6-7-20-8-9-21(17-26(20)39(3,36)37)27-24-18-23(10-11-25(24)31-32-27)30-29(35)28(22-12-16-38-19-22)34-14-4-5-15-34/h8-12,16-19,28H,4-7,13-15H2,1-3H3,(H,30,35)(H,31,32)
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n/an/a 2.70n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081599
PNG
(CHEMBL3422098)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](CC(C)C)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/s2
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n/an/a 2.70n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081556
PNG
(CHEMBL3422069)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccsc1
Show InChI InChI=1/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-22(8-11-27(26)32-33-29)30(35)31-28(20-4-2-3-5-20)23-14-17-37-19-23/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
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n/an/a 2.70n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a 2.70n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081612
PNG
(CHEMBL3422090)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CC1)c1ccccc1 |r,@:7|
Show InChI InChI=1/C31H32N4O2/c36-26-17-24-13-14-25(18-26)35(24)23-11-8-21(9-12-23)30-27-16-22(10-15-28(27)33-34-30)31(37)32-29(20-6-7-20)19-4-2-1-3-5-19/h1-5,8-12,15-16,20,24-26,29,36H,6-7,13-14,17-18H2,(H,32,37)(H,33,34)/t24-,25-,29+/s2
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n/an/a 2.80n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081565
PNG
(CHEMBL3422075)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(C1CC1)c1ccccc1)N2C |r|
Show InChI InChI=1/C32H34N4O2/c1-36-24-12-13-25(36)19-27(18-24)38-26-14-9-22(10-15-26)31-28-17-23(11-16-29(28)34-35-31)32(37)33-30(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-11,14-17,21,24-25,27,30H,7-8,12-13,18-19H2,1H3,(H,33,37)(H,34,35)/t24-,25+,27+,30?
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n/an/a 2.80n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50170831
PNG
(CHEMBL188343 | N*6*-Cyclohexyl-N*2*-(4-morpholin-4...)
Show SMILES C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2nc[nH]c12
Show InChI InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)
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n/an/a 2.80n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TTK-mediated MAD1/MAD2 complex phosphorylation after 1 hr by scintillation counting analysis in presence of gamma-[32P]ATP


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053304
PNG
(CHEMBL3330410)
Show SMILES NS(=O)(=O)c1cccc(c1)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C23H23N5O3S2/c24-33(30,31)18-5-3-4-15(12-18)21-19-13-17(6-7-20(19)26-27-21)25-23(29)22(16-8-11-32-14-16)28-9-1-2-10-28/h3-8,11-14,22H,1-2,9-10H2,(H,25,29)(H,26,27)(H2,24,30,31)
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n/an/a 2.90n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081546
PNG
(CHEMBL3422058)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C29H33N5O2S/c1-33-15-10-24(11-16-33)36-23-7-4-20(5-8-23)27-25-18-22(6-9-26(25)31-32-27)30-29(35)28(21-12-17-37-19-21)34-13-2-3-14-34/h4-9,12,17-19,24,28H,2-3,10-11,13-16H2,1H3,(H,30,35)(H,31,32)
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n/an/a 3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081566
PNG
(CHEMBL3422078)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(CC(C)C)c1ccccn1)N2C=O |r|
Show InChI InChI=1/C32H35N5O3/c1-20(2)15-30(29-5-3-4-14-33-29)34-32(39)22-8-13-28-27(16-22)31(36-35-28)21-6-11-25(12-7-21)40-26-17-23-9-10-24(18-26)37(23)19-38/h3-8,11-14,16,19-20,23-24,26,30H,9-10,15,17-18H2,1-2H3,(H,34,39)(H,35,36)/t23-,24+,26+,30?
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n/an/a 3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a 3.10n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081613
PNG
(CHEMBL3422096)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CCCC1)c1ncccn1 |r,@:7|
Show InChI InChI=1/C31H34N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-10,13-16,19,23-25,29,38H,1-2,4-5,11-12,17-18H2,(H,34,39)(H,35,36)/t23-,24-,29+/s2
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n/an/a 3.90n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081558
PNG
(CHEMBL3422071)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccccn1
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)29-26-20-23(11-14-27(26)34-35-29)31(37)33-30(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,30H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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n/an/a 4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081633
PNG
(CHEMBL3422101)
Show SMILES [H][C@]12COC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](CC(C)C)c1ccccn1 |r,@:8,THB:9:8:11:2.4.3|
Show InChI InChI=1/C31H35N5O3/c1-19(2)13-29(28-5-3-4-12-32-28)33-31(38)21-8-11-27-26(14-21)30(35-34-27)20-6-9-22(10-7-20)36-23-15-25(37)16-24(36)18-39-17-23/h3-12,14,19,23-25,29,37H,13,15-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081596
PNG
(CHEMBL3422094)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31+/s2
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n/an/a 4.10n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081564
PNG
(CHEMBL3422074)
Show SMILES CN(C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C33H37N5O3/c1-37(2)21-30(39)38-18-16-27(17-19-38)41-26-13-10-24(11-14-26)32-28-20-25(12-15-29(28)35-36-32)33(40)34-31(23-8-9-23)22-6-4-3-5-7-22/h3-7,10-15,20,23,27,31H,8-9,16-19,21H2,1-2H3,(H,34,40)(H,35,36)
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n/an/a 4.10n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081595
PNG
(CHEMBL3422093)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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n/an/a 4.30n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081608
PNG
(CHEMBL3422081)
Show SMILES Fc1ccccc1[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1)C1CC1 |r|
Show InChI InChI=1/C30H29FN4O2/c31-26-4-2-1-3-24(26)28(18-5-6-18)32-30(36)20-9-14-27-25(15-20)29(34-33-27)19-7-10-21(11-8-19)35-22-12-13-23(35)17-37-16-22/h1-4,7-11,14-15,18,22-23,28H,5-6,12-13,16-17H2,(H,32,36)(H,33,34)/t22?,23?,28-/s2
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n/an/a 4.40n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081577
PNG
(CHEMBL3422087)
Show SMILES O=C(N[C@H](C1CCCC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C31H33N5O2/c37-31(33-30(20-5-1-2-6-20)28-7-3-4-16-32-28)22-10-15-27-26(17-22)29(35-34-27)21-8-11-23(12-9-21)36-24-13-14-25(36)19-38-18-24/h3-4,7-12,15-17,20,24-25,30H,1-2,5-6,13-14,18-19H2,(H,33,37)(H,34,35)/t24?,25?,30-/s2
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n/an/a 4.60n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081567
PNG
(CHEMBL3422082)
Show SMILES Fc1ccccc1[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1)C1CC1 |r|
Show InChI InChI=1/C30H29FN4O2/c31-26-4-2-1-3-24(26)28(18-5-6-18)32-30(36)20-9-14-27-25(15-20)29(34-33-27)19-7-10-21(11-8-19)35-22-12-13-23(35)17-37-16-22/h1-4,7-11,14-15,18,22-23,28H,5-6,12-13,16-17H2,(H,32,36)(H,33,34)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081540
PNG
(CHEMBL3422054)
Show SMILES CS(=O)(=O)c1cccc(c1)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C24H24N4O3S2/c1-33(30,31)19-6-4-5-16(13-19)22-20-14-18(7-8-21(20)26-27-22)25-24(29)23(17-9-12-32-15-17)28-10-2-3-11-28/h4-9,12-15,23H,2-3,10-11H2,1H3,(H,25,29)(H,26,27)
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n/an/a 5.90n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081611
PNG
(CHEMBL3422089)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C(C)C)c1ccccc1Cl |r,@:7|
Show InChI InChI=1/C31H33ClN4O2/c1-18(2)29(25-5-3-4-6-27(25)32)33-31(38)20-9-14-28-26(15-20)30(35-34-28)19-7-10-21(11-8-19)36-22-12-13-23(36)17-24(37)16-22/h3-11,14-15,18,22-24,29,37H,12-13,16-17H2,1-2H3,(H,33,38)(H,34,35)/t22-,23-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081604
PNG
(CHEMBL3422076)
Show SMILES [H][C@]12CC[C@]([H])(C[C@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(C1CC1)c1ccccc1)N2C |r|
Show InChI InChI=1/C32H34N4O2/c1-36-24-12-13-25(36)19-27(18-24)38-26-14-9-22(10-15-26)31-28-17-23(11-16-29(28)34-35-31)32(37)33-30(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-11,14-17,21,24-25,27,30H,7-8,12-13,18-19H2,1H3,(H,33,37)(H,34,35)/t24-,25+,27-,30?
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n/an/a 7.30n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081543
PNG
(CHEMBL3422056)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C28H32N6OS/c1-32-13-15-33(16-14-32)23-7-4-20(5-8-23)26-24-18-22(6-9-25(24)30-31-26)29-28(35)27(21-10-17-36-19-21)34-11-2-3-12-34/h4-10,17-19,27H,2-3,11-16H2,1H3,(H,29,35)(H,30,31)
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n/an/a 7.40n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081548
PNG
(CHEMBL3422060)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NCC1(CCCCC1)N1CCOCC1
Show InChI InChI=1S/C30H40N6O2/c1-34-13-15-35(16-14-34)25-8-5-23(6-9-25)28-26-21-24(7-10-27(26)32-33-28)29(37)31-22-30(11-3-2-4-12-30)36-17-19-38-20-18-36/h5-10,21H,2-4,11-20,22H2,1H3,(H,31,37)(H,32,33)
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n/an/a 7.60n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081554
PNG
(CHEMBL3422067)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)c1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-28(30-21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)23-6-9-26-25(20-23)27(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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n/an/a 7.70n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081555
PNG
(CHEMBL3422068)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(C3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-23(8-11-27(26)32-33-29)31-30(35)28(20-4-2-3-5-20)22-14-17-37-19-22/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081610
PNG
(CHEMBL3422088)
Show SMILES O=C(N[C@@H](C1CCCC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCCC3COC4)c2c1 |r|
Show InChI InChI=1/C32H35N5O2/c38-32(34-31(21-6-1-2-7-21)29-10-3-4-17-33-29)23-13-16-28-27(18-23)30(36-35-28)22-11-14-24(15-12-22)37-25-8-5-9-26(37)20-39-19-25/h3-4,10-18,21,25-26,31H,1-2,5-9,19-20H2,(H,34,38)(H,35,36)/t25?,26?,31-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081562
PNG
(CHEMBL3422073)
Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccn1
Show InChI InChI=1/C29H29N5O3/c35-18-34-15-12-23(13-16-34)37-22-9-6-19(7-10-22)27-24-17-21(8-11-25(24)32-33-27)29(36)31-28(20-4-5-20)26-3-1-2-14-30-26/h1-3,6-11,14,17-18,20,23,28H,4-5,12-13,15-16H2,(H,31,36)(H,32,33)
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n/an/a 9.40n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081557
PNG
(CHEMBL3422070)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(C3CCCC3)c3ccccn3)cc12
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)30-26-20-23(11-14-27(26)34-35-30)33-31(37)29(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,29H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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n/an/a 10n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081544
PNG
(CHEMBL3422057)
Show SMILES O=C(Nc1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1)C(N1CCCC1)c1ccsc1
Show InChI InChI=1/C27H29N5O2S/c33-27(26(20-9-16-35-18-20)32-10-1-2-11-32)28-21-5-8-24-23(17-21)25(30-29-24)19-3-6-22(7-4-19)31-12-14-34-15-13-31/h3-9,16-18,26H,1-2,10-15H2,(H,28,33)(H,29,30)
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n/an/a 11n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081553
PNG
(CHEMBL3422066)
Show SMILES O=C(CC1(CCCCC1)N1CCOCC1)Nc1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-27(21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)30-23-6-9-26-25(20-23)28(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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n/an/a 12n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081547
PNG
(CHEMBL3422059)
Show SMILES OC1CCN(CC1)c1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C28H31N5O2S/c34-23-9-14-32(15-10-23)22-6-3-19(4-7-22)26-24-17-21(5-8-25(24)30-31-26)29-28(35)27(20-11-16-36-18-20)33-12-1-2-13-33/h3-8,11,16-18,23,27,34H,1-2,9-10,12-15H2,(H,29,35)(H,30,31)
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n/an/a 13n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081538
PNG
(CHEMBL3422103)
Show SMILES CC(C)(O)CNc1cc(NC2CCCCC2)nn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1
Show InChI InChI=1S/C26H34N6O2/c1-26(2,34)16-28-21-14-23(29-19-6-4-3-5-7-19)31-32-22(15-27-24(21)32)17-8-10-18(11-9-17)25(33)30-20-12-13-20/h8-11,14-15,19-20,28,34H,3-7,12-13,16H2,1-2H3,(H,29,31)(H,30,33)
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n/an/a 13n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin) using p38 MAPK as substrate by fluorescence assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072833
PNG
(CHEMBL3410060)
Show SMILES CC(C)CNc1nccn2c(cnc12)-c1ccc(cc1)C(=O)NC1CC1
Show InChI InChI=1S/C20H23N5O/c1-13(2)11-22-18-19-23-12-17(25(19)10-9-21-18)14-3-5-15(6-4-14)20(26)24-16-7-8-16/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3,(H,21,22)(H,24,26)
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n/an/a 14n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human TTK


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081632
PNG
(CHEMBL3422100)
Show SMILES [H][C@]12CCC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](CC(C)C)c1ccccn1 |r,@:8,THB:9:8:11:2.4.3|
Show InChI InChI=1/C32H37N5O2/c1-20(2)16-30(29-8-3-4-15-33-29)34-32(39)22-11-14-28-27(17-22)31(36-35-28)21-9-12-23(13-10-21)37-24-6-5-7-25(37)19-26(38)18-24/h3-4,8-15,17,20,24-26,30,38H,5-7,16,18-19H2,1-2H3,(H,34,39)(H,35,36)/t24-,25-,30-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053362
PNG
(CHEMBL3330281)
Show SMILES NS(=O)(=O)c1cccc(c1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C24H22N4O3S/c25-32(30,31)19-8-4-7-17(13-19)23-20-14-18(11-12-21(20)27-28-23)24(29)26-22(16-9-10-16)15-5-2-1-3-6-15/h1-8,11-14,16,22H,9-10H2,(H,26,29)(H,27,28)(H2,25,30,31)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081561
PNG
(CHEMBL3422072)
Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C30H30N4O3/c35-19-34-16-14-25(15-17-34)37-24-11-8-22(9-12-24)29-26-18-23(10-13-27(26)32-33-29)30(36)31-28(21-6-7-21)20-4-2-1-3-5-20/h1-5,8-13,18-19,21,25,28H,6-7,14-17H2,(H,31,36)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081549
PNG
(CHEMBL3421637)
Show SMILES O=C(NC(C1CC1)c1ccccc1)c1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1/C28H28N4O2/c33-28(29-26(20-6-7-20)19-4-2-1-3-5-19)22-10-13-25-24(18-22)27(31-30-25)21-8-11-23(12-9-21)32-14-16-34-17-15-32/h1-5,8-13,18,20,26H,6-7,14-17H2,(H,29,33)(H,30,31)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081606
PNG
(CHEMBL3422079)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)c1ccc2[nH]nc(-c3ccc(cc3)N3CC4CCC(C3)O4)c2c1
Show InChI InChI=1/C31H39N5O3/c37-30(32-21-31(12-2-1-3-13-31)36-14-16-38-17-15-36)23-6-11-28-27(18-23)29(34-33-28)22-4-7-24(8-5-22)35-19-25-9-10-26(20-35)39-25/h4-8,11,18,25-26H,1-3,9-10,12-17,19-21H2,(H,32,37)(H,33,34)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081542
PNG
(CHEMBL3422055)
Show SMILES CN1CCN(CC1)c1ccc(cc1S(C)(=O)=O)-c1n[nH]c2ccc(NC(=O)C(N3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C29H34N6O3S2/c1-33-12-14-34(15-13-33)25-8-5-20(17-26(25)40(2,37)38)27-23-18-22(6-7-24(23)31-32-27)30-29(36)28(21-9-16-39-19-21)35-10-3-4-11-35/h5-9,16-19,28H,3-4,10-15H2,1-2H3,(H,30,36)(H,31,32)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081602
PNG
(CHEMBL3422064)
Show SMILES OC1CCN(CC1)c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccsc1
Show InChI InChI=1/C27H28N4O2S/c32-22-9-12-31(13-10-22)21-6-3-18(4-7-21)26-23-15-19(5-8-24(23)29-30-26)27(33)28-25(17-1-2-17)20-11-14-34-16-20/h3-8,11,14-17,22,25,32H,1-2,9-10,12-13H2,(H,28,33)(H,29,30)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446445
PNG
(CHEMBL2140523)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1
Show InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
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n/an/a 35n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human His-tagged TTK (510 to 857)-mediated MBP phosphorylation after 20 mins by scintillation counting analysis in presence of gamma-[3...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081571
PNG
(CHEMBL3422083)
Show SMILES CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1)c1ccccc1Cl |r|
Show InChI InChI=1/C30H31ClN4O2/c1-18(2)28(24-5-3-4-6-26(24)31)32-30(36)20-9-14-27-25(15-20)29(34-33-27)19-7-10-21(11-8-19)35-22-12-13-23(35)17-37-16-22/h3-11,14-15,18,22-23,28H,12-13,16-17H2,1-2H3,(H,32,36)(H,33,34)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JNK3 by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK4


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of PLK4 (unknown origin) by indirect ELISA detection system


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Maternal embryonic leucine zipper kinase (MELK)


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MELK by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081603
PNG
(CHEMBL3422065)
Show SMILES OC1CCN(CC1)c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NCC1(CCCCC1)N1CCOCC1
Show InChI InChI=1S/C30H39N5O3/c36-25-10-14-34(15-11-25)24-7-4-22(5-8-24)28-26-20-23(6-9-27(26)32-33-28)29(37)31-21-30(12-2-1-3-13-30)35-16-18-38-19-17-35/h4-9,20,25,36H,1-3,10-19,21H2,(H,31,37)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081596
PNG
(CHEMBL3422094)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081567
PNG
(CHEMBL3422082)
Show SMILES Fc1ccccc1[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1)C1CC1 |r|
Show InChI InChI=1/C30H29FN4O2/c31-26-4-2-1-3-24(26)28(18-5-6-18)32-30(36)20-9-14-27-25(15-20)29(34-33-27)19-7-10-21(11-8-19)35-22-12-13-23(35)17-37-16-22/h1-4,7-11,14-15,18,22-23,28H,5-6,12-13,16-17H2,(H,32,36)(H,33,34)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ret V804L mutant by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ret V804M mutant by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081599
PNG
(CHEMBL3422098)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](CC(C)C)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29+/s2
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n/an/a 290n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a 320n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MAPK1 by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081598
PNG
(CHEMBL3422097)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](CC(C)C)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H35N5O2/c1-19(2)15-29(28-5-3-4-14-32-28)33-31(38)21-8-13-27-26(16-21)30(35-34-27)20-6-9-22(10-7-20)36-23-11-12-24(36)18-25(37)17-23/h3-10,13-14,16,19,23-25,29,37H,11-12,15,17-18H2,1-2H3,(H,33,38)(H,34,35)/t23-,24-,29-/s2
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n/an/a 320n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081601
PNG
(CHEMBL3422102)
Show SMILES [H][C@]12COC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CCCC1)c1ccccn1 |r,@:8,THB:9:8:11:2.4.3|
Show InChI InChI=1/C32H35N5O3/c38-26-16-24-18-40-19-25(17-26)37(24)23-11-8-21(9-12-23)30-27-15-22(10-13-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-14-33-29/h3-4,7-15,20,24-26,31,38H,1-2,5-6,16-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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n/an/a 330n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081550
PNG
(CHEMBL3422061)
Show SMILES O=C(NC(C1CC1)c1ccccc1)c1ccc2[nH]nc(-c3cccc(c3)N3CCOCC3)c2c1
Show InChI InChI=1/C28H28N4O2/c33-28(29-26(20-9-10-20)19-5-2-1-3-6-19)22-11-12-25-24(18-22)27(31-30-25)21-7-4-8-23(17-21)32-13-15-34-16-14-32/h1-8,11-12,17-18,20,26H,9-10,13-16H2,(H,29,33)(H,30,31)
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n/an/a 340n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of amino terminal GST-fused full length human TTK using His6-SUMO-TTK-N as substrate preincubated for 15 mins prior to ATP addition by ind...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081577
PNG
(CHEMBL3422087)
Show SMILES O=C(N[C@H](C1CCCC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C31H33N5O2/c37-31(33-30(20-5-1-2-6-20)28-7-3-4-16-32-28)22-10-15-27-26(17-22)29(35-34-27)21-8-11-23(12-9-21)36-24-13-14-25(36)19-38-18-24/h3-4,7-12,15-17,20,24-25,30H,1-2,5-6,13-14,18-19H2,(H,33,37)(H,34,35)/t24?,25?,30-/s2
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n/an/a 360n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081566
PNG
(CHEMBL3422078)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(CC(C)C)c1ccccn1)N2C=O |r|
Show InChI InChI=1/C32H35N5O3/c1-20(2)15-30(29-5-3-4-14-33-29)34-32(39)22-8-13-28-27(16-22)31(36-35-28)21-6-11-25(12-7-21)40-26-17-23-9-10-24(18-26)37(23)19-38/h3-8,11-14,16,19-20,23-24,26,30H,9-10,15,17-18H2,1-2H3,(H,34,39)(H,35,36)/t23-,24+,26+,30?
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n/an/a 410n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a 490n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cKit V560G mutant by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Muscle, skeletal receptor tyrosine protein kinase


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a 690n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human MuSK by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081595
PNG
(CHEMBL3422093)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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n/an/a 800n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081595
PNG
(CHEMBL3422093)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C32H35N5O2/c38-26-18-24-13-14-25(19-26)37(24)23-11-8-21(9-12-23)30-27-17-22(10-15-28(27)35-36-30)32(39)34-31(20-5-1-2-6-20)29-7-3-4-16-33-29/h3-4,7-12,15-17,20,24-26,31,38H,1-2,5-6,13-14,18-19H2,(H,34,39)(H,35,36)/t24-,25-,31-/s2
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n/an/a 820n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081574
PNG
(CHEMBL3422086)
Show SMILES O=C(N[C@@H](C1CCCC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C31H33N5O2/c37-31(33-30(20-5-1-2-6-20)28-7-3-4-16-32-28)22-10-15-27-26(17-22)29(35-34-27)21-8-11-23(12-9-21)36-24-13-14-25(36)19-38-18-24/h3-4,7-12,15-17,20,24-25,30H,1-2,5-6,13-14,18-19H2,(H,33,37)(H,34,35)/t24?,25?,30-/s2
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n/an/a 930n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081597
PNG
(CHEMBL3422095)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CCCC1)c1ncccn1 |r,@:7|
Show InChI InChI=1/C31H34N6O2/c38-25-17-23-11-12-24(18-25)37(23)22-9-6-20(7-10-22)28-26-16-21(8-13-27(26)35-36-28)31(39)34-29(19-4-1-2-5-19)30-32-14-3-15-33-30/h3,6-10,13-16,19,23-25,29,38H,1-2,4-5,11-12,17-18H2,(H,34,39)(H,35,36)/t23-,24-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081564
PNG
(CHEMBL3422074)
Show SMILES CN(C)CC(=O)N1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C33H37N5O3/c1-37(2)21-30(39)38-18-16-27(17-19-38)41-26-13-10-24(11-14-26)32-28-20-25(12-15-29(28)35-36-32)33(40)34-31(23-8-9-23)22-6-4-3-5-7-22/h3-7,10-15,20,23,27,31H,8-9,16-19,21H2,1-2H3,(H,34,40)(H,35,36)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50081553
PNG
(CHEMBL3422066)
Show SMILES O=C(CC1(CCCCC1)N1CCOCC1)Nc1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-27(21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)30-23-6-9-26-25(20-23)28(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081600
PNG
(CHEMBL3422099)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](CC1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C31H33N5O2/c37-25-17-23-11-12-24(18-25)36(23)22-9-6-20(7-10-22)30-26-16-21(8-13-27(26)34-35-30)31(38)33-29(15-19-4-5-19)28-3-1-2-14-32-28/h1-3,6-10,13-14,16,19,23-25,29,37H,4-5,11-12,15,17-18H2,(H,33,38)(H,34,35)/t23-,24-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081573
PNG
(CHEMBL3422085)
Show SMILES O=C(N[C@H](C1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(cc3)N3C4CCC3COC4)c2c1 |r|
Show InChI InChI=1/C29H29N5O2/c35-29(31-28(19-4-5-19)26-3-1-2-14-30-26)20-8-13-25-24(15-20)27(33-32-25)18-6-9-21(10-7-18)34-22-11-12-23(34)17-36-16-22/h1-3,6-10,13-15,19,22-23,28H,4-5,11-12,16-17H2,(H,31,35)(H,32,33)/t22?,23?,28-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081561
PNG
(CHEMBL3422072)
Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccc1
Show InChI InChI=1/C30H30N4O3/c35-19-34-16-14-25(15-17-34)37-24-11-8-22(9-12-24)29-26-18-23(10-13-27(26)32-33-29)30(36)31-28(21-6-7-21)20-4-2-1-3-5-20/h1-5,8-13,18-19,21,25,28H,6-7,14-17H2,(H,31,36)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50081557
PNG
(CHEMBL3422070)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(C3CCCC3)c3ccccn3)cc12
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)30-26-20-23(11-14-27(26)34-35-30)33-31(37)29(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,29H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081562
PNG
(CHEMBL3422073)
Show SMILES O=CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CC1)c1ccccn1
Show InChI InChI=1/C29H29N5O3/c35-18-34-15-12-23(13-16-34)37-22-9-6-19(7-10-22)27-24-17-21(8-11-25(24)32-33-27)29(36)31-28(20-4-5-20)26-3-1-2-14-30-26/h1-3,6-11,14,17-18,20,23,28H,4-5,12-13,15-16H2,(H,31,36)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081578
PNG
(CHEMBL3422091)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081556
PNG
(CHEMBL3422069)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccsc1
Show InChI InChI=1/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-22(8-11-27(26)32-33-29)30(35)31-28(20-4-2-3-5-20)23-14-17-37-19-23/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081557
PNG
(CHEMBL3422070)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(C3CCCC3)c3ccccn3)cc12
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)30-26-20-23(11-14-27(26)34-35-30)33-31(37)29(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,29H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081578
PNG
(CHEMBL3422091)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29-/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081553
PNG
(CHEMBL3422066)
Show SMILES O=C(CC1(CCCCC1)N1CCOCC1)Nc1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-27(21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)30-23-6-9-26-25(20-23)28(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081555
PNG
(CHEMBL3422068)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(NC(=O)C(C3CCCC3)c3ccsc3)cc12
Show InChI InChI=1/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-23(8-11-27(26)32-33-29)31-30(35)28(20-4-2-3-5-20)22-14-17-37-19-22/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081554
PNG
(CHEMBL3422067)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)c1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-28(30-21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)23-6-9-26-25(20-23)27(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50081565
PNG
(CHEMBL3422075)
Show SMILES [H][C@]12CC[C@]([H])(C[C@@H](C1)Oc1ccc(cc1)-c1n[nH]c3ccc(cc13)C(=O)NC(C1CC1)c1ccccc1)N2C |r|
Show InChI InChI=1/C32H34N4O2/c1-36-24-12-13-25(36)19-27(18-24)38-26-14-9-22(10-15-26)31-28-17-23(11-16-29(28)34-35-31)32(37)33-30(21-7-8-21)20-5-3-2-4-6-20/h2-6,9-11,14-17,21,24-25,27,30H,7-8,12-13,18-19H2,1H3,(H,33,37)(H,34,35)/t24-,25+,27+,30?
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescen...


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Ret by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50081556
PNG
(CHEMBL3422069)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccsc1
Show InChI InChI=1/C30H34N4O2S/c1-34-15-12-25(13-16-34)36-24-9-6-21(7-10-24)29-26-18-22(8-11-27(26)32-33-29)30(35)31-28(20-4-2-3-5-20)23-14-17-37-19-23/h6-11,14,17-20,25,28H,2-5,12-13,15-16H2,1H3,(H,31,35)(H,32,33)
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n/an/a 2.90E+3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50081554
PNG
(CHEMBL3422067)
Show SMILES O=C(NCC1(CCCCC1)N1CCOCC1)c1ccc2[nH]nc(-c3ccc(cc3)N3CCOCC3)c2c1
Show InChI InChI=1S/C29H37N5O3/c35-28(30-21-29(10-2-1-3-11-29)34-14-18-37-19-15-34)23-6-9-26-25(20-23)27(32-31-26)22-4-7-24(8-5-22)33-12-16-36-17-13-33/h4-9,20H,1-3,10-19,21H2,(H,30,35)(H,31,32)
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n/an/a 3.80E+3n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50081558
PNG
(CHEMBL3422071)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccccn1
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)29-26-20-23(11-14-27(26)34-35-29)31(37)33-30(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,30H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081558
PNG
(CHEMBL3422071)
Show SMILES CN1CCC(CC1)Oc1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)NC(C1CCCC1)c1ccccn1
Show InChI InChI=1/C31H35N5O2/c1-36-18-15-25(16-19-36)38-24-12-9-22(10-13-24)29-26-20-23(11-14-27(26)34-35-29)31(37)33-30(21-6-2-3-7-21)28-8-4-5-17-32-28/h4-5,8-14,17,20-21,25,30H,2-3,6-7,15-16,18-19H2,1H3,(H,33,37)(H,34,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cKit by millipore radiometric assay


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/an/an/a>6.00E+3n/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of AURKA (unknown origin) transfected in human HCT116 cells after 4 hrs by near infrared imager analysis


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50081537
PNG
(CHEMBL3422092)
Show SMILES [H][C@]12CC[C@@]([H])(CC(O)C1)N2c1ccc(cc1)-c1n[nH]c2ccc(cc12)C(=O)N[C@H](C1CC1)c1ccccn1 |r,@:7|
Show InChI InChI=1/C30H31N5O2/c36-24-16-22-11-12-23(17-24)35(22)21-9-6-18(7-10-21)28-25-15-20(8-13-26(25)33-34-28)30(37)32-29(19-4-5-19)27-3-1-2-14-31-27/h1-3,6-10,13-15,19,22-24,29,36H,4-5,11-12,16-17H2,(H,32,37)(H,33,34)/t22-,23-,29+/s2
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n/an/an/an/a 14n/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of TTK (unknown origin) transfected in human HCT116 cells after 4 hrs by near infrared imager analysis


J Med Chem 58: 3366-92 (2015)


Article DOI: 10.1021/jm501740a
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%