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Compile Data Set for Download or QSAR

Found 14 hits of kd data for polymerid = 2127,50001079   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119128
PNG
(GS7)
Show SMILES CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C33H48N6O4S2/c1-7-11-25(37-33(42)43-19-28-17-34-21-45-28)14-15-26(16-24-12-9-8-10-13-24)35-30(40)29(22(2)3)38-32(41)39(6)18-27-20-44-31(36-27)23(4)5/h8-10,12-13,17,20-23,25-26,29H,7,11,14-16,18-19H2,1-6H3,(H,35,40)(H,37,42)(H,38,41)/t25-,26+,29-/m0/s1
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n/an/an/a 40n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119129
PNG
(GS8)
Show SMILES CC[C@H](C)C(=O)N[C@H](CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C28H35N3O3S/c1-3-21(2)27(32)30-24(16-22-10-6-4-7-11-22)14-15-25(17-23-12-8-5-9-13-23)31-28(33)34-19-26-18-29-20-35-26/h4-13,18,20-21,24-25H,3,14-17,19H2,1-2H3,(H,30,32)(H,31,33)/t21-,24+,25+/m0/s1
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n/an/an/a 160n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119126
PNG
(GS5)
Show SMILES C[C@@H](CC[C@H](C)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1
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n/an/an/a 400n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176903
PNG
(CHEMBL3814877)
Show SMILES CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1c[nH]c2ccccc12
Show InChI InChI=1/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/s2
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n/an/an/a 500n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176904
PNG
(CHEMBL3814479)
Show SMILES CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc1ccccc1
Show InChI InChI=1/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/s2
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n/an/an/a 900n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119125
PNG
(GS4)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1
Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
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n/an/an/a 1.50E+3n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119127
PNG
(GS6)
Show SMILES CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O5S2/c1-6-17(8-9-18(7-2)29-25(35)36-13-20-10-26-15-38-20)27-22(33)21(12-32)30-24(34)31(5)11-19-14-37-23(28-19)16(3)4/h10,14-18,21,32H,6-9,11-13H2,1-5H3,(H,27,33)(H,29,35)(H,30,34)/t17-,18-,21-/m0/s1
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n/an/an/a 2.30E+3n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119126
PNG
(GS5)
Show SMILES C[C@@H](CC[C@H](C)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc1cncs1
Show InChI InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36-23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,13-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1
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n/an/an/a 7.30E+3n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176905
PNG
(CHEMBL3814345)
Show SMILES CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)CC1CCCCC1
Show InChI InChI=1/C23H37N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h7,10,12,15,18,20H,4-6,8-9,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/s2
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n/an/an/a 1.00E+4n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176907
PNG
(CHEMBL3814729)
Show SMILES NCCCCCC(=O)NCc1cccnc1
Show InChI InChI=1S/C12H19N3O/c13-7-3-1-2-6-12(16)15-10-11-5-4-8-14-9-11/h4-5,8-9H,1-3,6-7,10,13H2,(H,15,16)
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n/an/an/a 1.00E+4n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM119125
PNG
(GS4)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc1cncs1
Show InChI InChI=1S/C23H36N6O4S2/c1-15(2)19(28-22(31)29(5)11-17-13-34-21(27-17)16(3)4)20(30)25-8-6-7-9-26-23(32)33-12-18-10-24-14-35-18/h10,13-16,19H,6-9,11-12H2,1-5H3,(H,25,30)(H,26,32)(H,28,31)/t19-/m0/s1
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n/an/an/a 1.31E+4n/an/an/an/an/a



University of California at Irvine



Assay Description
Ligand binidng to CYP3A4 was monitored in 50 mM phosphate (pH 7.4) containing 20% glycerol and 1 mM DTT. The protein was titrated with small aliquots...


Biochemistry 52: 4474-81 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176908
PNG
(CHEMBL3814075)
Show SMILES CC(C)(C)OC(=O)NCCCCCC(=O)NCc1cccnc1
Show InChI InChI=1S/C17H27N3O3/c1-17(2,3)23-16(22)19-11-6-4-5-9-15(21)20-13-14-8-7-10-18-12-14/h7-8,10,12H,4-6,9,11,13H2,1-3H3,(H,19,22)(H,20,21)
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n/an/an/a 1.05E+5n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50417104
PNG
(CHEMBL1256004)
Show SMILES NCCc1cccnc1
Show InChI InChI=1S/C7H10N2/c8-4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4,8H2
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n/an/an/a 2.50E+6n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50176909
PNG
(CHEBI:16227 | PYRIDINE | Pyridine)
Show SMILES c1ccncc1
Show InChI InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
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n/an/an/a 4.50E+6n/an/an/an/an/a



University of California-Irvine

Curated by ChEMBL


Assay Description
Binding affinity to C-terminal four-histidine tagged human CYP3A4delta3 to 24 residues expressed in Escherichia coli assessed as spectral dissociatio...


J Med Chem 59: 4210-20 (2016)

More data for this
Ligand-Target Pair