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Compile Data Set for Download or QSAR

Found 601 hits with Last Name = 'west' and Initial = 'c'   
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
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228308
PNG
(CHEMBL413740)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:44.46,8.8,61.65,48.49,wD:65.68,32.32,23.23,12.12,(2.55,2.37,;2.49,1.14,;3.45,.38,;1.48,2.3,;,2.73,;-1.48,2.3,;-2.71,2.19,;-.86,3.37,;-2.49,1.14,;-3.89,1.78,;-4.04,3.32,;-3.03,4.03,;-5.44,3.96,;-6.7,3.07,;-8.09,3.72,;-9.35,2.83,;-10.75,3.47,;-12.01,2.58,;-13.13,3.1,;-11.9,1.36,;-5.58,5.49,;-6.98,6.14,;-7.98,5.42,;-7.12,7.67,;-6.12,8.38,;-8.53,8.31,;-8.67,9.84,;-7.67,10.56,;-9.79,10.36,;-2.71,-.39,;-3.93,-.56,;-2.07,-1.79,;-.77,-2.62,;-1.21,-4.1,;-2.71,-4.47,;-3.77,-3.35,;-5.27,-3.7,;-5.71,-5.18,;-6.9,-5.47,;-4.65,-6.3,;-3.15,-5.94,;.77,-2.62,;1.12,-3.8,;2.06,-1.79,;2.7,-.39,;4.24,-.6,;4.7,-1.75,;5.19,.61,;6.71,.39,;7.66,1.6,;7.09,3.03,;7.91,4.32,;6.93,5.5,;5.5,4.92,;5.6,3.39,;7.29,-1.04,;6.53,-2.01,;8.82,-1.25,;9.86,-.14,;11.25,-.81,;11.04,-2.34,;9.52,-2.61,;8.83,-3.98,;9.52,-5.01,;7.3,-4.08,;6.61,-5.46,;5.07,-5.56,;4.39,-6.94,;2.85,-7.03,;2.16,-8.42,;3.02,-9.7,;4.56,-9.6,;5.24,-8.22,;7.46,-6.75,;8.69,-6.67,;6.91,-7.85,)|
Show InChI InChI=1S/C49H67N13O12S2/c1-48(2)37(60-40(67)31(12-8-18-54-47(51)52)56-39(66)30(50)23-36(64)65)43(70)57-32(20-27-14-16-29(63)17-15-27)41(68)61-38(49(3,4)76-75-48)44(71)58-33(22-28-24-53-25-55-28)45(72)62-19-9-13-35(62)42(69)59-34(46(73)74)21-26-10-6-5-7-11-26/h5-7,10-11,14-17,24-25,30-35,37-38,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t30-,31-,32-,33-,34-,35-,37+,38+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1G


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1G using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1A using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228272
PNG
(CHEMBL411997)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCSSCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:59.63,46.47,9.8,31.31,1.0,wD:20.19,27.44,63.66,(4.96,9.59,;6.07,9.07,;7.34,9.95,;7.21,11.48,;6.1,12.01,;8.22,12.19,;6.2,7.53,;7.31,7.01,;4.93,6.66,;5.06,5.12,;6.45,4.47,;7.72,5.35,;9.11,4.69,;10.38,5.57,;11.77,4.91,;12.78,5.62,;11.87,3.69,;3.79,4.24,;2.68,4.77,;3.92,2.71,;2.65,1.83,;1.49,2.85,;,3.22,;-1.5,2.85,;-2.65,1.83,;-3.19,.39,;-3.01,-1.14,;-2.13,-2.4,;-.77,-3.12,;.77,-3.12,;1.06,-4.32,;2.13,-2.4,;3.16,-3.57,;4.67,-3.26,;5.69,-4.41,;7.19,-4.11,;7.68,-2.65,;8.89,-2.4,;6.66,-1.5,;5.15,-1.8,;3.01,-1.14,;3.19,.39,;4.41,.54,;-3.16,-3.57,;-4.37,-3.32,;-2.67,-5.03,;-3.69,-6.18,;-3.2,-7.64,;-1.69,-7.95,;-1.07,-9.35,;.46,-9.17,;.76,-7.66,;-.58,-6.9,;-5.2,-5.88,;-5.59,-4.71,;-6.21,-7.04,;-5.86,-8.52,;-7.18,-9.31,;-8.34,-8.29,;-7.73,-6.88,;-8.51,-5.55,;-9.74,-5.56,;-7.74,-4.21,;-8.52,-2.88,;-7.75,-1.54,;-8.52,-.21,;-7.76,1.12,;-8.54,2.46,;-10.08,2.45,;-10.84,1.11,;-10.06,-.22,;-10.06,-2.88,;-10.67,-3.95,;-10.68,-1.82,)|
Show InChI InChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM82258
PNG
(CAS_114798-26-4 | Losartan | NSC_3961)
Show SMILES CCCCc1nc(Cl)c(CO)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50471553
PNG
(CHEMBL1791261)
Show SMILES [H][C@]1(Cc2ccc(O)cc2)C=C(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)CCN([C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C1=O |wU:57.60,44.44,16.24,37.38,1.0,wD:36.41,61.63,27.28,t:11,(10.62,-2.15,;12.09,-2.57,;12.09,-1.03,;13.42,-.23,;14.75,-1,;16.08,-.23,;16.08,1.32,;17.41,2.1,;14.72,2.08,;13.39,1.3,;10.97,-3.6,;11.08,-5.14,;9.75,-5.91,;8.42,-5.14,;7.09,-5.91,;7.09,-7.44,;5.74,-5.14,;5.74,-3.6,;7.09,-2.83,;7.09,-1.29,;8.42,-.52,;8.42,1.02,;9.75,1.79,;7.09,1.79,;4.41,-5.91,;3.08,-5.14,;3.08,-3.6,;1.75,-5.91,;.42,-5.14,;1.75,-7.44,;.42,-8.22,;.42,-9.76,;-.93,-7.44,;12.37,-6,;13.84,-5.55,;14.4,-4.11,;15.73,-4.88,;15.73,-6.42,;14.4,-7.19,;17.06,-7.19,;17.06,-8.73,;17.06,-4.11,;17.06,-2.57,;18.41,-4.88,;19.74,-4.11,;19.74,-2.57,;20.49,-1.24,;22.03,-1.05,;22.33,.47,;20.98,1.21,;19.86,.18,;21.07,-4.88,;21.07,-6.42,;22.4,-4.11,;21.93,-2.64,;23.17,-1.75,;24.43,-2.64,;23.94,-4.11,;24.85,-5.37,;24.22,-6.77,;26.37,-5.2,;27.28,-6.45,;26.65,-7.86,;27.56,-9.1,;26.93,-10.5,;27.81,-11.74,;29.35,-11.6,;29.98,-10.2,;29.07,-8.94,;28.82,-6.28,;29.7,-7.54,;29.45,-4.88,;13.63,-2.78,;14.96,-2.01,)|
Show InChI InChI=1S/C50H68N12O11/c1-3-29(2)42(46(69)59-38(24-34-27-54-28-57-34)48(71)61-19-8-12-40(61)45(68)60-39(49(72)73)23-30-9-5-4-6-10-30)62-20-17-32(22-33(47(62)70)21-31-13-15-35(63)16-14-31)26-56-44(67)37(11-7-18-55-50(52)53)58-43(66)36(51)25-41(64)65/h4-6,9-10,13-16,22,27-29,33,36-40,42,63H,3,7-8,11-12,17-21,23-26,51H2,1-2H3,(H,54,57)(H,56,67)(H,58,66)(H,59,69)(H,60,68)(H,64,65)(H,72,73)(H4,52,53,55)/t29-,33+,36+,37+,38+,39+,40+,42+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228195
PNG
(Angiotensin Ii | CHEBI:2719)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1


(Homo sapiens (Human))		BDBM50545576
PNG
(CHEMBL4640712 | US11530193, Example 50)
Show SMILES CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(c1)C(C)(C)C#N |r|
Show InChI InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1A using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257167
PNG
(CHEMBL2325619)
Show SMILES Cc1[nH]ncc1-c1cc(ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1ncns1)C(F)(F)F
Show InChI InChI=1S/C20H13F3N6O3S2/c1-11-16(9-26-28-11)15-7-13(20(21,22)23)2-4-18(15)32-17-5-3-14(6-12(17)8-24)34(30,31)29-19-25-10-27-33-19/h2-7,9-10H,1H3,(H,26,28)(H,25,27,29)
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Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228272
PNG
(CHEMBL411997)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCSSCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:59.63,46.47,9.8,31.31,1.0,wD:20.19,27.44,63.66,(4.96,9.59,;6.07,9.07,;7.34,9.95,;7.21,11.48,;6.1,12.01,;8.22,12.19,;6.2,7.53,;7.31,7.01,;4.93,6.66,;5.06,5.12,;6.45,4.47,;7.72,5.35,;9.11,4.69,;10.38,5.57,;11.77,4.91,;12.78,5.62,;11.87,3.69,;3.79,4.24,;2.68,4.77,;3.92,2.71,;2.65,1.83,;1.49,2.85,;,3.22,;-1.5,2.85,;-2.65,1.83,;-3.19,.39,;-3.01,-1.14,;-2.13,-2.4,;-.77,-3.12,;.77,-3.12,;1.06,-4.32,;2.13,-2.4,;3.16,-3.57,;4.67,-3.26,;5.69,-4.41,;7.19,-4.11,;7.68,-2.65,;8.89,-2.4,;6.66,-1.5,;5.15,-1.8,;3.01,-1.14,;3.19,.39,;4.41,.54,;-3.16,-3.57,;-4.37,-3.32,;-2.67,-5.03,;-3.69,-6.18,;-3.2,-7.64,;-1.69,-7.95,;-1.07,-9.35,;.46,-9.17,;.76,-7.66,;-.58,-6.9,;-5.2,-5.88,;-5.59,-4.71,;-6.21,-7.04,;-5.86,-8.52,;-7.18,-9.31,;-8.34,-8.29,;-7.73,-6.88,;-8.51,-5.55,;-9.74,-5.56,;-7.74,-4.21,;-8.52,-2.88,;-7.75,-1.54,;-8.52,-.21,;-7.76,1.12,;-8.54,2.46,;-10.08,2.45,;-10.84,1.11,;-10.06,-.22,;-10.06,-2.88,;-10.67,-3.95,;-10.68,-1.82,)|
Show InChI InChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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n/an/a 2.10n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against specific binding of [125 I]Ang II to rat uterine membranes (Angiotensin II receptor, type 1)

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50368147
PNG
((+)-(3R,5S)-fluvastatin | (3R,5S)-fluvastatin | (3...)
Show SMILES CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12 |r|
Show InChI InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/p-1/b12-11+/t18-,19-/m1/s1
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n/an/a 2.5n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0015-0.0040

J Med Chem 36: 3674-85 (1994)


BindingDB Entry DOI: 10.7270/Q2R78FVG
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228308
PNG
(CHEMBL413740)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:44.46,8.8,61.65,48.49,wD:65.68,32.32,23.23,12.12,(2.55,2.37,;2.49,1.14,;3.45,.38,;1.48,2.3,;,2.73,;-1.48,2.3,;-2.71,2.19,;-.86,3.37,;-2.49,1.14,;-3.89,1.78,;-4.04,3.32,;-3.03,4.03,;-5.44,3.96,;-6.7,3.07,;-8.09,3.72,;-9.35,2.83,;-10.75,3.47,;-12.01,2.58,;-13.13,3.1,;-11.9,1.36,;-5.58,5.49,;-6.98,6.14,;-7.98,5.42,;-7.12,7.67,;-6.12,8.38,;-8.53,8.31,;-8.67,9.84,;-7.67,10.56,;-9.79,10.36,;-2.71,-.39,;-3.93,-.56,;-2.07,-1.79,;-.77,-2.62,;-1.21,-4.1,;-2.71,-4.47,;-3.77,-3.35,;-5.27,-3.7,;-5.71,-5.18,;-6.9,-5.47,;-4.65,-6.3,;-3.15,-5.94,;.77,-2.62,;1.12,-3.8,;2.06,-1.79,;2.7,-.39,;4.24,-.6,;4.7,-1.75,;5.19,.61,;6.71,.39,;7.66,1.6,;7.09,3.03,;7.91,4.32,;6.93,5.5,;5.5,4.92,;5.6,3.39,;7.29,-1.04,;6.53,-2.01,;8.82,-1.25,;9.86,-.14,;11.25,-.81,;11.04,-2.34,;9.52,-2.61,;8.83,-3.98,;9.52,-5.01,;7.3,-4.08,;6.61,-5.46,;5.07,-5.56,;4.39,-6.94,;2.85,-7.03,;2.16,-8.42,;3.02,-9.7,;4.56,-9.6,;5.24,-8.22,;7.46,-6.75,;8.69,-6.67,;6.91,-7.85,)|
Show InChI InChI=1S/C49H67N13O12S2/c1-48(2)37(60-40(67)31(12-8-18-54-47(51)52)56-39(66)30(50)23-36(64)65)43(70)57-32(20-27-14-16-29(63)17-15-27)41(68)61-38(49(3,4)76-75-48)44(71)58-33(22-28-24-53-25-55-28)45(72)62-19-9-13-35(62)42(69)59-34(46(73)74)21-26-10-6-5-7-11-26/h5-7,10-11,14-17,24-25,30-35,37-38,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t30-,31-,32-,33-,34-,35-,37+,38+/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against specific binding of [125 I]Ang II to rat uterine membranes (Angiotensin II receptor, type 1)

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50471554
PNG
(CHEMBL1791267)
Show SMILES [H][C@@]1(Cc2ccc(O)cc2)C=C(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)CCN([C@@H]([C@H](C)CC)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(O)=O)C1=O |wU:57.60,44.44,16.24,37.38,wD:36.41,61.63,27.28,1.0,t:11,(10.6,-2.15,;12.09,-2.57,;12.09,-1.03,;13.42,-.23,;14.75,-1,;16.08,-.23,;16.06,1.32,;17.39,2.1,;14.73,2.08,;13.4,1.3,;10.97,-3.6,;11.09,-5.14,;9.76,-5.91,;8.41,-5.14,;7.08,-5.91,;7.08,-7.44,;5.74,-5.14,;5.74,-3.6,;7.08,-2.83,;7.08,-1.29,;8.41,-.52,;8.41,1.02,;9.76,1.79,;7.08,1.79,;4.41,-5.91,;3.08,-5.14,;3.08,-3.6,;1.75,-5.91,;.4,-5.14,;1.75,-7.44,;.4,-8.22,;.4,-9.76,;-.93,-7.44,;12.37,-6.01,;13.84,-5.55,;14.4,-4.12,;15.73,-4.89,;15.73,-6.43,;14.4,-7.2,;17.06,-7.2,;17.06,-8.74,;17.06,-4.12,;17.06,-2.57,;18.4,-4.89,;19.73,-4.12,;19.73,-2.57,;20.49,-1.24,;22.03,-1.05,;22.33,.47,;20.98,1.21,;19.84,.18,;21.06,-4.89,;21.06,-6.43,;22.4,-4.12,;21.92,-2.65,;23.17,-1.75,;24.42,-2.65,;23.94,-4.12,;24.84,-5.37,;24.21,-6.77,;26.37,-5.2,;27.28,-6.45,;26.65,-7.86,;27.56,-9.1,;26.92,-10.5,;27.82,-11.75,;29.36,-11.6,;29.99,-10.2,;29.08,-8.94,;28.81,-6.29,;29.71,-7.54,;29.44,-4.89,;13.61,-2.78,;14.94,-2.01,)|
Show InChI InChI=1S/C50H68N12O11/c1-3-29(2)42(46(69)59-38(24-34-27-54-28-57-34)48(71)61-19-8-12-40(61)45(68)60-39(49(72)73)23-30-9-5-4-6-10-30)62-20-17-32(22-33(47(62)70)21-31-13-15-35(63)16-14-31)26-56-44(67)37(11-7-18-55-50(52)53)58-43(66)36(51)25-41(64)65/h4-6,9-10,13-16,22,27-29,33,36-40,42,63H,3,7-8,11-12,17-21,23-26,51H2,1-2H3,(H,54,57)(H,56,67)(H,58,66)(H,59,69)(H,60,68)(H,64,65)(H,72,73)(H4,52,53,55)/t29-,33-,36+,37+,38+,39+,40+,42+/m1/s1
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n/an/a 2.80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228196
PNG
(CHEMBL405464)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:57.61,44.45,9.8,29.29,1.0,wD:25.42,20.19,61.64,(6.12,8.38,;7.12,7.67,;8.53,8.31,;8.67,9.85,;7.67,10.56,;9.79,10.36,;6.98,6.14,;7.98,5.42,;5.58,5.49,;5.44,3.96,;6.7,3.07,;8.1,3.72,;9.35,2.83,;10.75,3.47,;12.01,2.58,;13.13,3.1,;11.9,1.36,;4.03,3.32,;3.03,4.03,;3.89,1.78,;2.49,1.14,;1.48,2.3,;,2.73,;-1.48,2.3,;-2.49,1.14,;-2.71,-.39,;-2.07,-1.79,;-.77,-2.62,;-1.12,-3.8,;.77,-2.62,;1.2,-4.11,;.14,-5.22,;.56,-6.7,;-.5,-7.81,;-2,-7.45,;-2.85,-8.33,;-2.43,-5.96,;-1.36,-4.85,;2.06,-1.79,;2.7,-.39,;3.92,-.56,;-4.24,-.61,;-5,.36,;-4.81,-2.04,;-6.33,-2.26,;-6.9,-3.7,;-5.95,-4.91,;-6.38,-6.37,;-5.1,-7.23,;-3.89,-6.27,;-4.43,-4.83,;-7.29,-1.06,;-6.83,.09,;-8.81,-1.28,;-9.5,-2.64,;-11.02,-2.39,;-11.25,-.86,;-9.87,-.18,;-9.6,1.33,;-10.54,2.13,;-8.15,1.86,;-7.88,3.38,;-6.44,3.91,;-6.17,5.42,;-4.72,5.95,;-4.45,7.46,;-5.64,8.45,;-7.08,7.92,;-7.35,6.41,;-9.06,4.37,;-10.22,3.96,;-8.84,5.58,)|
Show InChI InChI=1S/C45H59N13O12S2/c46-28(19-36(60)61)37(62)52-29(8-4-14-50-45(47)48)38(63)56-33-21-71-72-22-34(57-39(64)30(53-40(33)65)16-25-10-12-27(59)13-11-25)41(66)54-31(18-26-20-49-23-51-26)43(68)58-15-5-9-35(58)42(67)55-32(44(69)70)17-24-6-2-1-3-7-24/h1-3,6-7,10-13,20,23,28-35,59H,4-5,8-9,14-19,21-22,46H2,(H,49,51)(H,52,62)(H,53,65)(H,54,66)(H,55,67)(H,56,63)(H,57,64)(H,60,61)(H,69,70)(H4,47,48,50)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against [125 I]Ang II binding to rat pituitary membranes Angiotensin II receptor type 1 without 0.2% bovine serum albumin

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1B


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1B using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257179
PNG
(CHEMBL2325622)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C21H17ClF2N6O3S2/c1-29-9-13(10-29)30-17(4-5-26-30)14-6-12(22)2-3-18(14)33-19-7-16(24)20(8-15(19)23)35(31,32)28-21-25-11-27-34-21/h2-8,11,13H,9-10H2,1H3,(H,25,27,28)
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n/an/a 3n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042682
PNG
(CHEMBL122674 | Sodium; 7-[7-biphenyl-4-ylmethyl-2-...)
Show SMILES O[C@H](C[C@H](O)\C=C\c1c2CCCC(Cc3ccc(cc3)-c3ccccc3)c2nn1-c1ccc(F)cc1)CC([O-])=O
Show InChI InChI=1S/C33H33FN2O4/c34-26-13-15-27(16-14-26)36-31(18-17-28(37)20-29(38)21-32(39)40)30-8-4-7-25(33(30)35-36)19-22-9-11-24(12-10-22)23-5-2-1-3-6-23/h1-3,5-6,9-18,25,28-29,37-38H,4,7-8,19-21H2,(H,39,40)/p-1/b18-17+/t25?,28-,29-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0015-0.0049

J Med Chem 36: 3674-85 (1994)


BindingDB Entry DOI: 10.7270/Q2R78FVG
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228308
PNG
(CHEMBL413740)
Show SMILES CC1(C)SSC(C)(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:44.46,8.8,61.65,48.49,wD:65.68,32.32,23.23,12.12,(2.55,2.37,;2.49,1.14,;3.45,.38,;1.48,2.3,;,2.73,;-1.48,2.3,;-2.71,2.19,;-.86,3.37,;-2.49,1.14,;-3.89,1.78,;-4.04,3.32,;-3.03,4.03,;-5.44,3.96,;-6.7,3.07,;-8.09,3.72,;-9.35,2.83,;-10.75,3.47,;-12.01,2.58,;-13.13,3.1,;-11.9,1.36,;-5.58,5.49,;-6.98,6.14,;-7.98,5.42,;-7.12,7.67,;-6.12,8.38,;-8.53,8.31,;-8.67,9.84,;-7.67,10.56,;-9.79,10.36,;-2.71,-.39,;-3.93,-.56,;-2.07,-1.79,;-.77,-2.62,;-1.21,-4.1,;-2.71,-4.47,;-3.77,-3.35,;-5.27,-3.7,;-5.71,-5.18,;-6.9,-5.47,;-4.65,-6.3,;-3.15,-5.94,;.77,-2.62,;1.12,-3.8,;2.06,-1.79,;2.7,-.39,;4.24,-.6,;4.7,-1.75,;5.19,.61,;6.71,.39,;7.66,1.6,;7.09,3.03,;7.91,4.32,;6.93,5.5,;5.5,4.92,;5.6,3.39,;7.29,-1.04,;6.53,-2.01,;8.82,-1.25,;9.86,-.14,;11.25,-.81,;11.04,-2.34,;9.52,-2.61,;8.83,-3.98,;9.52,-5.01,;7.3,-4.08,;6.61,-5.46,;5.07,-5.56,;4.39,-6.94,;2.85,-7.03,;2.16,-8.42,;3.02,-9.7,;4.56,-9.6,;5.24,-8.22,;7.46,-6.75,;8.69,-6.67,;6.91,-7.85,)|
Show InChI InChI=1S/C49H67N13O12S2/c1-48(2)37(60-40(67)31(12-8-18-54-47(51)52)56-39(66)30(50)23-36(64)65)43(70)57-32(20-27-14-16-29(63)17-15-27)41(68)61-38(49(3,4)76-75-48)44(71)58-33(22-28-24-53-25-55-28)45(72)62-19-9-13-35(62)42(69)59-34(46(73)74)21-26-10-6-5-7-11-26/h5-7,10-11,14-17,24-25,30-35,37-38,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)/t30-,31-,32-,33-,34-,35-,37+,38+/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against specific binding of [125 I]Ang II to rat pituitary membranes (Angiotensin II receptor, type 1) in presence of 0.2% b...

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257166
PNG
(CHEMBL2325330)
Show SMILES Clc1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1cn[nH]c1
Show InChI InChI=1S/C18H11ClN6O3S2/c19-13-1-3-17(15(6-13)12-8-22-23-9-12)28-16-4-2-14(5-11(16)7-20)30(26,27)25-18-21-10-24-29-18/h1-6,8-10H,(H,22,23)(H,21,24,25)
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n/an/a 4n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257216
PNG
(CHEMBL2325350)
Show SMILES Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C18H12ClF2N5O3S2/c1-26-14(4-5-23-26)11-6-10(19)2-3-15(11)29-16-7-13(21)17(8-12(16)20)31(27,28)25-18-22-9-24-30-18/h2-9H,1H3,(H,22,24,25)
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n/an/a 5n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257180
PNG
(CHEMBL2325317)
Show SMILES CN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C22H18ClF2N5O3S2/c1-29-9-14(10-29)30-18(4-5-27-30)15-6-13(23)2-3-19(15)33-20-7-17(25)21(8-16(20)24)35(31,32)28-22-11-34-12-26-22/h2-8,11-12,14,28H,9-10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))		BDBM50249319
PNG
(2-(2-aminoethylamino)-4-(3-(trifluoromethyl)phenyl...)
Show SMILES NCCNc1ncc(C(N)=O)c(Nc2cccc(c2)C(F)(F)F)n1
Show InChI InChI=1S/C14H15F3N6O/c15-14(16,17)8-2-1-3-9(6-8)22-12-10(11(19)24)7-21-13(23-12)20-5-4-18/h1-3,6-7H,4-5,18H2,(H2,19,24)(H2,20,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human SYK using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257178
PNG
(CHEMBL2325627)
Show SMILES Nc1n[nH]cc1-c1cc(ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nncs1)C(F)(F)F
Show InChI InChI=1S/C18H11ClF4N6O3S2/c19-11-4-15(34(30,31)29-17-28-26-7-33-17)12(20)5-14(11)32-13-2-1-8(18(21,22)23)3-9(13)10-6-25-27-16(10)24/h1-7H,(H,28,29)(H3,24,25,27)
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n/an/a 8n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1D


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of recombinant human full-length His-tagged CAMK1D expressed in baculovirus expression system using autocamtide-2 as substrate preincubate...

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1D


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)		BDBM50254439
PNG
(CHEMBL4091459)
Show SMILES Fc1ccc2[nH]c(cc2c1)-c1n[nH]c2cc(OC(F)(F)F)cnc12
Show InChI InChI=1S/C15H8F4N4O/c16-8-1-2-10-7(3-8)4-11(21-10)14-13-12(22-23-14)5-9(6-20-13)24-15(17,18)19/h1-6,21H,(H,22,23)
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n/an/a 8n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1D


(Homo sapiens (Human))		BDBM50545576
PNG
(CHEMBL4640712 | US11530193, Example 50)
Show SMILES CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(c1)C(C)(C)C#N |r|
Show InChI InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
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n/an/a 8n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 cells assessed as reduction in CAMK1D autophosphorylation measured afte...

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)		BDBM50254442
PNG
(CHEMBL4095993)
Show SMILES FC(F)(F)c1ccc2c(Nc3ccc(Cl)cc3)n[nH]c2c1
Show InChI InChI=1S/C14H9ClF3N3/c15-9-2-4-10(5-3-9)19-13-11-6-1-8(14(16,17)18)7-12(11)20-21-13/h1-7H,(H2,19,20,21)
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n/an/a 9n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042665
PNG
(CHEMBL332812 | Sodium; 7-[2-(4-fluoro-phenyl)-7-na...)
Show SMILES O[C@H](C[C@H](O)\C=C\c1c2CCCC(Cc3ccc4ccccc4c3)c2nn1-c1ccc(F)cc1)CC([O-])=O
Show InChI InChI=1S/C31H31FN2O4/c32-24-10-12-25(13-11-24)34-29(15-14-26(35)18-27(36)19-30(37)38)28-7-3-6-23(31(28)33-34)17-20-8-9-21-4-1-2-5-22(21)16-20/h1-2,4-5,8-16,23,26-27,35-36H,3,6-7,17-19H2,(H,37,38)/p-1/b15-14+/t23?,26-,27-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0050-0.016

J Med Chem 36: 3674-85 (1994)


BindingDB Entry DOI: 10.7270/Q2R78FVG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257214
PNG
(CHEMBL2325601)
Show SMILES Nc1n[nH]cc1-c1cc(ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1)C(F)(F)F
Show InChI InChI=1S/C19H12ClF4N5O3S2/c20-12-4-16(34(30,31)29-17-7-33-8-26-17)13(21)5-15(12)32-14-2-1-9(19(22,23)24)3-10(14)11-6-27-28-18(11)25/h1-8,29H,(H3,25,27,28)
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n/an/a 9n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257168
PNG
(CHEMBL2325013)
Show SMILES Nc1cc(ccn1)-c1cc(Cl)ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C20H13ClN6O3S2/c21-14-1-3-18(16(9-14)12-5-6-24-19(23)8-12)30-17-4-2-15(7-13(17)10-22)32(28,29)27-20-25-11-26-31-20/h1-9,11H,(H2,23,24)(H,25,26,27)
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n/an/a 9n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)		BDBM50254402
PNG
(CHEMBL4098431)
Show SMILES Fc1ccc(Nc2n[nH]c3cc(ccc23)C(F)(F)F)cc1F
Show InChI InChI=1S/C14H8F5N3/c15-10-4-2-8(6-11(10)16)20-13-9-3-1-7(14(17,18)19)5-12(9)21-22-13/h1-6H,(H2,20,21,22)
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n/an/a 9n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042675
PNG
(CHEMBL421436 | Sodium;2-{2-[2,6-dimethyl-8-(2-meth...)
Show SMILES CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H]([O-])CC(=O)O3)C12 |c:13,t:11|
Show InChI InChI=1S/C24H35O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23H,5,8-9,11-13H2,1-4H3/q-1/t14-,15-,16-,18+,19+,20-,21-,23?/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0073-0.017

J Med Chem 36: 3674-85 (1994)


BindingDB Entry DOI: 10.7270/Q2R78FVG
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



University of Texas Southwestern

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence method

J Med Chem 62: 10124-10143 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00952
BindingDB Entry DOI: 10.7270/Q2QF8XB9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257181
PNG
(CHEMBL2325020)
Show SMILES CCN1CC(C1)n1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1F)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C23H20ClF2N5O3S2/c1-2-30-10-15(11-30)31-19(5-6-28-31)16-7-14(24)3-4-20(16)34-21-8-18(26)22(9-17(21)25)36(32,33)29-23-12-35-13-27-23/h3-9,12-13,15,29H,2,10-11H2,1H3
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Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



University of Texas Southwestern

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6 by fluorescence method

J Med Chem 62: 10124-10143 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00952
BindingDB Entry DOI: 10.7270/Q2QF8XB9
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)		BDBM50254387
PNG
(CHEMBL4062193)
Show SMILES Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
Show InChI InChI=1S/C13H7F5N4O/c14-8-2-1-6(3-9(8)15)20-12-11-10(21-22-12)4-7(5-19-11)23-13(16,17)18/h1-5H,(H2,20,21,22)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Inhibition of rat TRPA1 at a holding potential of 15 mV measured after 1 min by whole-cell manual patch clamp electrophysiology assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1D


(Homo sapiens (Human))		BDBM50545573
PNG
(CHEMBL4635883 | US11530193, Example 54)
Show SMILES CC(C)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(n1)C(C)C |r|
Show InChI InChI=1S/C21H31N7O/c1-12(2)17-8-15(9-18(26-17)13(3)4)25-20-16(19(23)29)10-24-21(27-20)28-7-5-6-14(22)11-28/h8-10,12-14H,5-7,11,22H2,1-4H3,(H2,23,29)(H,24,25,26,27)/t14-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 cells assessed as reduction in CAMK1D autophosphorylation measured afte...

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)		BDBM50254387
PNG
(CHEMBL4062193)
Show SMILES Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
Show InChI InChI=1S/C13H7F5N4O/c14-8-2-1-6(3-9(8)15)20-12-11-10(21-22-12)4-7(5-19-11)23-13(16,17)18/h1-5H,(H2,20,21,22)
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n/an/a 11n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Inhibition of full length rat TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50240267
PNG
(CHEMBL2325014)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1cscn1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17/h1-8,26H,(H3,22,24,25)
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n/an/a 11n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257211
PNG
(CHEMBL2325038)
Show SMILES Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(cc1C#N)S(=O)(=O)Nc1ncns1
Show InChI InChI=1S/C18H12ClN7O3S2/c19-11-1-3-16(13(6-11)14-8-23-25-17(14)21)29-15-4-2-12(5-10(15)7-20)31(27,28)26-18-22-9-24-30-18/h1-6,8-9H,(H3,21,23,25)(H,22,24,26)
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Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1B


(Homo sapiens (Human))		BDBM50545576
PNG
(CHEMBL4640712 | US11530193, Example 50)
Show SMILES CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(c1)C(C)(C)C#N |r|
Show InChI InChI=1S/C24H30N8O/c1-23(2,13-25)15-8-16(24(3,4)14-26)10-18(9-15)30-21-19(20(28)33)11-29-22(31-21)32-7-5-6-17(27)12-32/h8-11,17H,5-7,12,27H2,1-4H3,(H2,28,33)(H,29,30,31)/t17-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of human CAMK1B using KKALRRQETVDAL as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50005480
PNG
((-)-combretastatin | (Z)-3'-hydroxy-3,4,4',5-tetra...)
Show SMILES COc1ccc(\C=C/c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C18H20O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)22-3/h5-11,19H,1-4H3/b6-5-
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n/an/a 12n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of MDR1 (unknown origin) transfected in human SKOV3 cells assessed as growth inhibition after 48 hrs by SRB assay

Bioorg Med Chem 21: 891-902 (2013)


Article DOI: 10.1016/j.bmc.2012.12.010
BindingDB Entry DOI: 10.7270/Q2XP7692
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257212
PNG
(CHEMBL2325021)
Show SMILES FC(F)(F)c1ccc(Oc2ccc(cc2C#N)S(=O)(=O)Nc2ncns2)c(c1)-c1ccnnc1
Show InChI InChI=1S/C20H11F3N6O3S2/c21-20(22,23)14-1-3-18(16(8-14)12-5-6-26-27-10-12)32-17-4-2-15(7-13(17)9-24)34(30,31)29-19-25-11-28-33-19/h1-8,10-11H,(H,25,28,29)
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n/an/a 13n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
3-hydroxy-3-methylglutaryl-coenzyme A reductase


(Rattus norvegicus (rat))		BDBM50042681
PNG
(CHEMBL123826 | Sodium; 7-[7-(4-tert-butyl-benzyl)-...)
Show SMILES CC(C)(C)c1ccc(CC2CCCc3c2nn(c3\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C31H37FN2O4/c1-31(2,3)22-9-7-20(8-10-22)17-21-5-4-6-27-28(16-15-25(35)18-26(36)19-29(37)38)34(33-30(21)27)24-13-11-23(32)12-14-24/h7-16,21,25-26,35-36H,4-6,17-19H2,1-3H3,(H,37,38)/p-1/b16-15+/t21?,25-,26-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against partially purified rat liver HMG-CoA reductase in vitro; 0.0040-0.053

J Med Chem 36: 3674-85 (1994)


BindingDB Entry DOI: 10.7270/Q2R78FVG
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))		BDBM50301972
PNG
(2-(6-(5-amino-3'-(aminomethyl)biphenyl-3-yloxy)-4-...)
Show SMILES CN(C)C1CCN(C1)c1c(F)c(Oc2cc(N)cc(c2)-c2cccc(CN)c2)nc(Oc2cc(C)ccc2C(O)=O)c1F
Show InChI InChI=1S/C32H33F2N5O4/c1-18-7-8-25(32(40)41)26(11-18)43-31-28(34)29(39-10-9-23(17-39)38(2)3)27(33)30(37-31)42-24-14-21(13-22(36)15-24)20-6-4-5-19(12-20)16-35/h4-8,11-15,23H,9-10,16-17,35-36H2,1-3H3,(H,40,41)
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n/an/a 15n/an/an/an/an/an/a



Berlex Biosciences

Curated by ChEMBL


Assay Description
Inhibition of uPA

Bioorg Med Chem Lett 19: 5712-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.008
BindingDB Entry DOI: 10.7270/Q2JQ113Z
More data for this
Ligand-Target Pair
Type-1 angiotensin II receptor A/B


(RAT)		BDBM50228272
PNG
(CHEMBL411997)
Show SMILES N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCSSCC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |wU:59.63,46.47,9.8,31.31,1.0,wD:20.19,27.44,63.66,(4.96,9.59,;6.07,9.07,;7.34,9.95,;7.21,11.48,;6.1,12.01,;8.22,12.19,;6.2,7.53,;7.31,7.01,;4.93,6.66,;5.06,5.12,;6.45,4.47,;7.72,5.35,;9.11,4.69,;10.38,5.57,;11.77,4.91,;12.78,5.62,;11.87,3.69,;3.79,4.24,;2.68,4.77,;3.92,2.71,;2.65,1.83,;1.49,2.85,;,3.22,;-1.5,2.85,;-2.65,1.83,;-3.19,.39,;-3.01,-1.14,;-2.13,-2.4,;-.77,-3.12,;.77,-3.12,;1.06,-4.32,;2.13,-2.4,;3.16,-3.57,;4.67,-3.26,;5.69,-4.41,;7.19,-4.11,;7.68,-2.65,;8.89,-2.4,;6.66,-1.5,;5.15,-1.8,;3.01,-1.14,;3.19,.39,;4.41,.54,;-3.16,-3.57,;-4.37,-3.32,;-2.67,-5.03,;-3.69,-6.18,;-3.2,-7.64,;-1.69,-7.95,;-1.07,-9.35,;.46,-9.17,;.76,-7.66,;-.58,-6.9,;-5.2,-5.88,;-5.59,-4.71,;-6.21,-7.04,;-5.86,-8.52,;-7.18,-9.31,;-8.34,-8.29,;-7.73,-6.88,;-8.51,-5.55,;-9.74,-5.56,;-7.74,-4.21,;-8.52,-2.88,;-7.75,-1.54,;-8.52,-.21,;-7.76,1.12,;-8.54,2.46,;-10.08,2.45,;-10.84,1.11,;-10.06,-.22,;-10.06,-2.88,;-10.67,-3.95,;-10.68,-1.82,)|
Show InChI InChI=1S/C47H63N13O12S2/c48-30(23-38(62)63)39(64)54-31(8-4-16-52-47(49)50)40(65)55-32-14-18-73-74-19-15-33(56-43(68)34(57-41(32)66)20-27-10-12-29(61)13-11-27)42(67)58-35(22-28-24-51-25-53-28)45(70)60-17-5-9-37(60)44(69)59-36(46(71)72)21-26-6-2-1-3-7-26/h1-3,6-7,10-13,24-25,30-37,61H,4-5,8-9,14-23,48H2,(H,51,53)(H,54,64)(H,55,65)(H,56,68)(H,57,66)(H,58,67)(H,59,69)(H,62,63)(H,71,72)(H4,49,50,52)/t30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibitory concentration against specific binding of [125 I]Ang II to rat pituitary membranes (Angiotensin II receptor, type 1) in presence of 0.2% b...

J Med Chem 40: 903-19 (1997)


Article DOI: 10.1021/jm960553d
BindingDB Entry DOI: 10.7270/Q28S4SM4
More data for this
Ligand-Target Pair
Calcium/calmodulin-dependent protein kinase type 1D


(Homo sapiens (Human))		BDBM50545587
PNG
(CHEMBL4633229 | US11530193, Example 135)
Show SMILES CC(C)(C#N)c1cc(Nc2nc(ncc2C(N)=O)N2CCC[C@H](N)C2)cc(c1)-c1ccccc1 |r|
Show InChI InChI=1S/C26H29N7O/c1-26(2,16-27)19-11-18(17-7-4-3-5-8-17)12-21(13-19)31-24-22(23(29)34)14-30-25(32-24)33-10-6-9-20(28)15-33/h3-5,7-8,11-14,20H,6,9-10,15,28H2,1-2H3,(H2,29,34)(H,30,31,32)/t20-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 cells assessed as reduction in CAMK1D autophosphorylation measured afte...

J Med Chem 63: 6784-6801 (2020)


Article DOI: 10.1021/acs.jmedchem.9b01803
BindingDB Entry DOI: 10.7270/Q2QF8XG3
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM50254387
PNG
(CHEMBL4062193)
Show SMILES Fc1ccc(Nc2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
Show InChI InChI=1S/C13H7F5N4O/c14-8-2-1-6(3-9(8)15)20-12-11-10(21-22-12)4-7(5-19-11)23-13(16,17)18/h1-5H,(H2,20,21,22)
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n/an/a 20n/an/an/an/an/an/a



Pfizer Worldwide Medicinal Chemistry, Neuroscience and Pain Research Unit, Portway Building, Granta Park, Great Abington, Cambridgeshire CB21 6GS, U.K.

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 by calcium flux based FLIPR assay

ACS Med Chem Lett 8: 666-671 (2017)


Article DOI: 10.1021/acsmedchemlett.7b00140
BindingDB Entry DOI: 10.7270/Q2C24ZWG
More data for this
Ligand-Target Pair
Sodium channel protein type 9 subunit alpha


(Homo sapiens (Human))		BDBM50257183
PNG
(CHEMBL2324755)
Show SMILES Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(cc1Cl)S(=O)(=O)Nc1nncs1
Show InChI InChI=1S/C18H12Cl2FN5O3S2/c1-26-14(4-5-23-26)11-6-10(19)2-3-15(11)29-16-8-13(21)17(7-12(16)20)31(27,28)25-18-24-22-9-30-18/h2-9H,1H3,(H,24,25)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Icagen Inc. , 4222 Emperor Blvd no. 350, Durham, North Carolina 27703, United States.

Curated by ChEMBL


Assay Description
Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp metho...

J Med Chem 60: 7029-7042 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00598
BindingDB Entry DOI: 10.7270/Q21G0PQF
More data for this
Ligand-Target Pair
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