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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'buijsman' and Initial = 'rc'   
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))
BDBM532304
PNG
(JDM697A | N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-dieth...)
Show SMILES CCOCCOCCn1nc(CC)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)N4CCN(CC4)C(=O)COC)nc-32)c1CC
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.410n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532308
PNG
(JDM666A | N-(2,6-dimethylphenyl-2-[4-[4-[2-ethylam...)
Show SMILES CCNCC(=O)N1CCN(CC1)c1ccc(Nc2ncc3CCc4c(ccn4-c3n2)C(=O)Nc2c(C)cccc2C)c(OC)c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.410n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532294
PNG
(JDM0684A | N-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy...)
Show SMILES CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(CC3)C(=O)COC)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
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PDB
UniChem
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US Patent
n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532306
PNG
(JDM703A | N-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)...)
Show SMILES CCNCC(=O)N1CCN(CC1)c1ccc(Nc2ncc3CCc4c(ccn4-c3n2)C(=O)Nc2c(CC)nn(CCOCCOCCOC)c2CC)c(OC)c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.430n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532285
PNG
(N-(2,6-diethylphenyl)-8-(2-methoxy-4-piperazin-1-y...)
Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCNCC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.490n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM258443
PNG
(US11208696, Example 6 | US9512130, 1)
Show SMILES COc1ccc(Oc2cc(NCC3COC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)cc1F
Show InChI InChI=1S/C28H28FN5O4/c1-16-9-18(3-7-21(16)28(35)32-19-4-5-19)24-13-31-27-23(30-12-17-14-37-15-17)11-26(33-34(24)27)38-20-6-8-25(36-2)22(29)10-20/h3,6-11,13,17,19,30H,4-5,12,14-15H2,1-2H3,(H,32,35)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532292
PNG
(JGS79C | N-(2,6-diethylphenyl)-2-[2-methoxy-4-(4-m...)
Show SMILES CCc1cccc(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc-21
PDB
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MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532289
PNG
(JGS439C | N-(2,6-dimethylphenyl)-2-[2-methoxy-4-(t...)
Show SMILES COc1cc(ccc1Nc1ncc2CCc3c(ccn3-c2n1)C(=O)Nc1c(C)cccc1C)C(=O)NC1CCOCC1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532301
PNG
(JDM677A | N-[1-[2-[2-(2-methoxyethoxy)ethoxyethyl]...)
Show SMILES COCCOCCOCCn1nc(C)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)N4CCN(CC4)C(=O)COC)nc-32)c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.620n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50349102
PNG
(CHEMBL1236095 | US11208696, Example 3)
Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21
Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)
PDB
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CHEMBL
MCE
PC cid
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PDB
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Similars

PDB
US Patent
n/an/a 0.630n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM258445
PNG
(US11208696, Example 5 | US9512130, 3)
Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
Show InChI InChI=1S/C30H31F2N5O4/c1-17-13-19(3-6-21(17)30(38)35-20-4-5-20)23-16-34-29-22(33-15-18-9-11-40-12-10-18)14-26(36-37(23)29)41-25-8-7-24(39-2)27(31)28(25)32/h3,6-8,13-14,16,18,20,33H,4-5,9-12,15H2,1-2H3,(H,35,38)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.650n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532307
PNG
(2-[4-[4-[(2R)-azetidine-2-carbonyl]piperazin-1-yl]...)
Show SMILES CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(CC3)C(=O)[C@H]3CCN3)nc-21 |r|
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC sid
UniChem
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n/an/a 0.660n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532288
PNG
(N-(2,6-dimethylphenyl)-2-(2-methyl-4-piperazin-1-y...)
Show SMILES Cc1cccc(C)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3C)N3CCNCC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.700n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532303
PNG
(JDM713A | N-[3,5-diethyl-1-[2-(2-methoxyethoxy)eth...)
Show SMILES CCNCC(=O)N1CCN(CC1)c1ccc(Nc2ncc3CCc4c(ccn4-c3n2)C(=O)Nc2c(CC)nn(CCOCCOCC)c2CC)c(OC)c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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UniChem
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n/an/a 0.710n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532290
PNG
(JDM0641A | N-[1-[2-[2-(2-methoxyethoxyethoxy]ethyl...)
Show SMILES COCCOCCOCCn1nc(C)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)-c4c(C)nn(C)c4C)nc-32)c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
UniChem
US Patent
n/an/a 0.730n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532309
PNG
(JGS0715B | N-cyclopropyl-4-[6-(2,3-difluoro-4-meth...)
Show SMILES COc1ccc(Oc2nc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC sid
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n/an/a 0.790n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532305
PNG
(JDM636A | N-[3,5-diethyl-1-[2-[2-(2-methoxyethoxy)...)
Show SMILES CCc1nn(CCOCCOCCOC)c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.910n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532291
PNG
(JDM0443A | N-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethy...)
Show SMILES COCCOCCOCCn1nc(C)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)N4CCN(C)CC4)nc-32)c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.930n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532302
PNG
(JDM711A | N-[3,5-diethyl-1-[2-(2-methoxyethoxy eth...)
Show SMILES CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(CC3)C(=O)C3(C)CNC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
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n/an/a 0.960n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532293
PNG
(N-(3,5-diethyl-1H-pyrazol-4-yl)-2-[2-(difluorometh...)
Show SMILES CCc1n[nH]c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC(F)F)N3CCN(C)CC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 0.970n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532295
PNG
(JDM0466A | N-[3,5-diethyl-1-[2-(2-methoxy)ethyl]py...)
Show SMILES CCc1nn(CCOCCOC)c(CC)c1NC(=O)c1ccn-2c1CCc1cnc(Nc3ccc(cc3OC)N3CCN(C)CC3)nc-21
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
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PC sid
UniChem
US Patent
n/an/a 0.980n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532297
PNG
(JDM323A | N-(3,5-dimethyl-1H-pyrazol-4-≡(1-2...)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2CCc3c(ccn3-c2n1)C(=O)Nc1c(C)n[nH]c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532298
PNG
(N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[4-(2-methox...)
Show SMILES COCC(=O)N1CCN(CC1)c1ccc(Nc2ncc3CCc4c(ccn4-c3n2)C(=O)Nc2c(C)cccc2C)c(OC)c1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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PC sid
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n/an/a 1n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532296
PNG
(N-[1-(2-m ethoxy yl-3,5-dimethyl-pyrazol-4-yl]-2-(...)
Show SMILES COCCn1nc(C)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)N4CCNCC4)nc-32)c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem
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n/an/a 1.10n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532300
PNG
(JDM640A | N-[1-[2-(2-ethoxyethoxy)ethyl]-3,5-dimet...)
Show SMILES CCOCCOCCn1nc(C)c(NC(=O)c2ccn-3c2CCc2cnc(Nc4ccc(cc4OC)N4CCN(C)CC4)nc-32)c1C
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.14n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532299
PNG
(N-(2,6-dimethylphenyl)-2-[2-methoxy-4-[(1-methyl-4...)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2ccc3c(ccn3c2n1)C(=O)Nc1c(C)cccc1C
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM329334
PNG
((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(met...)
Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C29H26FN5O4S/c1-18(19-4-9-22(30)10-5-19)28(36)31-23-11-6-20(7-12-23)21-8-15-27-33-29(34-35(27)17-21)32-25-14-13-24(40(3,37)38)16-26(25)39-2/h4-18H,1-3H3,(H,31,36)(H,32,34)/t18-/m1/s1
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n/an/a 2.55n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM532282
PNG
(N6-cyclohexyl-N2-(2-methyl-4-morpholino-phenyl)-9H...)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2nc[nH]c2n1)N1CCOCC1
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TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072833
PNG
(CHEMBL3410060 | US11208696, Example 2)
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 4.10n/an/an/an/an/an/a


TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50420401
PNG
(CHEMBL2089255 | US11208696, Example 31)
Show SMILES CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N
Show InChI InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)
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TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM36485
PNG
(1-(4-(4-(2-(Isopropylsulfonyl)phenylamino)-1H-pyrr...)
Show SMILES COc1cc(ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
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TBA

Assay Description
The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2474F22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))
BDBM50450929
PNG
(CHEMBL2029143 | CHEMBL3142450)
Show SMILES CO[C@H]1O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS(O)(=O)=O)[C@@H](OCCOCCOCCOCCNC(=O)c6ccc(NC(=O)CSC[C@H](NS(=O)(=O)c7ccc8ccccc8c7)C(=O)NC(Cc7ccc(cc7)C(N)=N)C(=O)N7CCCC=C7)cc6)[C@H](OS(O)(=O)=O)[C@H]5OS(O)(=O)=O)[C@H](OC)[C@H]4OS(O)(=O)=O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]3OS(O)(=O)=O)[C@H](OC)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](OS(O)(=O)=O)[C@H]1OS(O)(=O)=O |r,c:107|
Show InChI InChI=1S/C78H107N7O70S13/c1-129-54-56(61(72(90)91)147-78(64(54)152-165(117,118)119)143-53-49(35-138-160(102,103)104)141-76(67(155-168(126,127)128)60(53)150-163(111,112)113)145-57-55(130-2)63(151-164(114,115)116)77(146-62(57)73(92)93)142-52-48(34-137-159(99,100)101)139-74(131-3)65(153-166(120,121)122)59(52)149-162(108,109)110)144-75-66(154-167(123,124)125)58(148-161(105,106)107)51(47(140-75)33-136-158(96,97)98)135-30-29-134-28-27-133-26-25-132-24-21-81-69(87)41-15-18-43(19-16-41)82-50(86)37-156-36-46(84-157(94,95)44-20-17-39-9-5-6-10-42(39)32-44)70(88)83-45(71(89)85-22-7-4-8-23-85)31-38-11-13-40(14-12-38)68(79)80/h5-7,9-20,22,32,45-49,51-67,74-78,84H,4,8,21,23-31,33-37H2,1-3H3,(H3,79,80)(H,81,87)(H,82,86)(H,83,88)(H,90,91)(H,92,93)(H,96,97,98)(H,99,100,101)(H,102,103,104)(H,105,106,107)(H,108,109,110)(H,111,112,113)(H,114,115,116)(H,117,118,119)(H,120,121,122)(H,123,124,125)(H,126,127,128)/t45?,46?,47-,48-,49-,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,74+,75-,76-,77-,78-/m1/s1
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Institute of Chemistry

Curated by ChEMBL


Assay Description
In vitro anti-thrombin activity was determined


Bioorg Med Chem Lett 9: 2013-8 (1999)


BindingDB Entry DOI: 10.7270/Q26H4HXG
More data for this
Ligand-Target Pair
Antithrombin-III


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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n/an/a 570n/an/an/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Antithrombin III (ATIII)-mediated anti-Xa activity was determined


Bioorg Med Chem Lett 9: 2013-8 (1999)


BindingDB Entry DOI: 10.7270/Q26H4HXG
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50037996
PNG
(1-[N-(naphthalen-2-ylsulfonyl)glycyl-4-carbamimido...)
Show SMILES NC(=N)c1ccc(C[C@@H](NC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H31N5O4S/c28-26(29)21-10-8-19(9-11-21)16-24(27(34)32-14-4-1-5-15-32)31-25(33)18-30-37(35,36)23-13-12-20-6-2-3-7-22(20)17-23/h2-3,6-13,17,24,30H,1,4-5,14-16,18H2,(H3,28,29)(H,31,33)/t24-/m1/s1
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n/an/an/an/a 750n/an/an/an/a



Institute of Chemistry

Curated by ChEMBL


Assay Description
Effective concentration against thrombin was determined


Bioorg Med Chem Lett 9: 2013-8 (1999)


BindingDB Entry DOI: 10.7270/Q26H4HXG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)