Found 141 hits Enz. Inhib. hit(s) with all data for entry = 8497 Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253991
(US9481673, (S)-1)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-1.91,3.86,;-3,4.95,;-2.6,6.44,;-1.11,6.84,;-.02,5.75,;1.46,6.15,;2.55,5.06,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O2/c1-21-15-18-42-31(19-21)41-32(28-7-6-16-38-35(28)44-5)33(42)27-11-13-30(40-34(43)23(3)36-4)39-29(27)12-9-24-8-10-26-22(2)37-17-14-25(26)20-24/h6-8,10-11,13-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253992
(US9481673, (S)-2)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(C)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-14-17-42-32(18-21)41-33(27-13-15-37-22(2)19-27)34(42)29-9-11-31(40-35(43)24(4)36-5)39-30(29)10-7-25-6-8-28-23(3)38-16-12-26(28)20-25/h6,8-9,11-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254004
(US9481673, (S)-14)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(OC)nc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-4.1,;-8,-3.33,;-8,-1.79,;-9.34,-1.02,;-6.67,-1.02,;-6.67,.52,;-5.33,-1.79,;-4,-1.02,;-4,.52,;-2.67,1.29,;-1.33,.52,;,1.29,;,2.83,;1.46,3.3,;2.37,2.06,;3.9,1.9,;4.53,.49,;6.02,.09,;3.62,-.76,;2.09,-.6,;1.46,.81,;-1.09,3.92,;-.69,5.4,;-1.78,6.49,;-3.27,6.09,;-4.36,7.18,;-5.84,6.78,;-3.67,4.61,;-2.58,3.52,;-1.33,-1.02,;-2.67,-1.79,;,-1.79,;1.33,-2.56,;2.67,-3.33,;2.67,-4.87,;4,-5.64,;5.33,-4.87,;6.67,-5.64,;6.67,-7.18,;8,-4.87,;9.34,-5.64,;8,-3.33,;6.67,-2.56,;5.33,-3.33,;4,-2.56,)| Show InChI InChI=1S/C35H31N7O3/c1-21-16-17-42-30(18-21)40-33(25-8-14-31(45-5)37-20-25)34(42)26-10-13-29(39-35(44)22(2)36-3)38-27(26)11-6-23-7-12-28-24(19-23)9-15-32(43)41(28)4/h7-10,12-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254003
(US9481673, (S)-13)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.02,.44,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-5.15,4.55,;-6.24,5.64,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C35H31N7O3/c1-21-15-17-42-30(18-21)40-33(25-14-16-37-31(20-25)45-5)34(42)26-9-12-29(39-35(44)22(2)36-3)38-27(26)10-6-23-7-11-28-24(19-23)8-13-32(43)41(28)4/h7-9,11-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254001
(US9481673, (S)-11)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(C)c2)c(n1)C#Cc1ccccc1 |r,wU:2.2,(-5.01,-4.53,;-6.34,-3.76,;-6.34,-2.22,;-7.68,-1.45,;-5.01,-1.45,;-5.01,.09,;-3.67,-2.22,;-2.34,-1.45,;-2.34,.09,;-1.01,.86,;.33,.09,;1.66,.86,;1.66,2.4,;3.12,2.88,;4.03,1.63,;5.56,1.47,;6.19,.06,;7.68,-.33,;5.28,-1.18,;3.75,-1.02,;3.12,.39,;.57,3.49,;.97,4.98,;-.12,6.07,;-1.61,5.67,;-2.01,4.18,;-3.49,3.78,;-.92,3.09,;.33,-1.45,;-1.01,-2.22,;1.66,-2.22,;2.99,-2.99,;4.33,-3.76,;4.33,-5.3,;5.66,-6.07,;6.99,-5.3,;6.99,-3.76,;5.66,-2.99,)| Show InChI InChI=1S/C31H28N6O/c1-20-15-17-37-28(18-20)36-29(24-14-16-33-21(2)19-24)30(37)25-11-13-27(35-31(38)22(3)32-4)34-26(25)12-10-23-8-6-5-7-9-23/h5-9,11,13-19,22,32H,1-4H3,(H,34,35,38)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254000
(US9481673, (S)-10)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.02,.44,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-2.58,3.86,;-3.67,4.95,;-3.27,6.44,;-1.78,6.84,;-.69,5.75,;.8,6.15,;1.89,5.06,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C35H31N7O3/c1-21-16-18-42-30(19-21)40-32(26-7-6-17-37-35(26)45-5)33(42)25-11-14-29(39-34(44)22(2)36-3)38-27(25)12-8-23-9-13-28-24(20-23)10-15-31(43)41(28)4/h6-7,9-11,13-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253993
(US9481673, (S)-3)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnn(C)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.32,;-7.34,-2.55,;-7.34,-1.01,;-8.67,-.24,;-6,-.24,;-6,1.3,;-4.67,-1.01,;-3.33,-.24,;-3.33,1.3,;-2,2.07,;-.67,1.3,;.67,2.07,;.67,3.61,;2.13,4.09,;3.04,2.84,;4.57,2.68,;5.19,1.27,;6.68,.88,;4.29,.03,;2.76,.19,;2.13,1.6,;-.67,4.38,;-.67,5.92,;-2.13,6.4,;-3.04,5.15,;-4.58,5.15,;-2.13,3.91,;-.67,-.24,;-2,-1.01,;.67,-1.01,;2,-1.78,;3.33,-2.55,;3.33,-4.09,;4.67,-4.86,;6,-4.09,;7.34,-4.86,;7.34,-6.4,;8.67,-4.09,;8.67,-2.55,;7.34,-1.78,;6,-2.55,;4.67,-1.78,)| Show InChI InChI=1S/C33H30N8O/c1-20-13-15-41-30(16-20)39-31(25-18-36-40(5)19-25)32(41)27-9-11-29(38-33(42)22(3)34-4)37-28(27)10-7-23-6-8-26-21(2)35-14-12-24(26)17-23/h6,8-9,11-19,22,34H,1-5H3,(H,37,38,42)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253994
(US9481673, (S)-4)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cncn2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.32,;-7.34,-2.55,;-7.34,-1.01,;-8.67,-.24,;-6,-.24,;-6,1.3,;-4.67,-1.01,;-3.33,-.24,;-3.33,1.3,;-2,2.07,;-.67,1.3,;.67,2.07,;.67,3.61,;2.13,4.09,;3.04,2.84,;4.57,2.68,;5.19,1.27,;6.68,.88,;4.29,.03,;2.76,.19,;2.13,1.6,;-.67,4.38,;-.67,5.92,;-2.13,6.4,;-3.04,5.15,;-2.13,3.91,;-2.9,2.57,;-.67,-.24,;-2,-1.01,;.67,-1.01,;2,-1.78,;3.33,-2.55,;3.33,-4.09,;4.67,-4.86,;6,-4.09,;7.34,-4.86,;7.34,-6.4,;8.67,-4.09,;8.67,-2.55,;7.34,-1.78,;6,-2.55,;4.67,-1.78,)| Show InChI InChI=1S/C33H30N8O/c1-20-13-15-41-30(16-20)39-31(28-18-35-19-40(28)5)32(41)26-9-11-29(38-33(42)22(3)34-4)37-27(26)10-7-23-6-8-25-21(2)36-14-12-24(25)17-23/h6,8-9,11-19,22,34H,1-5H3,(H,37,38,42)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253996
(US9481673, (S)-6)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(C)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-1.91,3.52,;-3,4.61,;-2.6,6.09,;-3.69,7.18,;-1.11,6.49,;-.02,5.4,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C35H31N7O/c1-21-15-17-42-32(18-21)41-33(27-9-6-22(2)38-20-27)34(42)29-11-13-31(40-35(43)24(4)36-5)39-30(29)12-8-25-7-10-28-23(3)37-16-14-26(28)19-25/h6-7,9-11,13-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253997
(US9481673, (S)-7)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnc(C)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-.02,5.4,;-1.11,6.49,;-2.6,6.09,;-3.69,7.18,;-3,4.61,;-1.91,3.52,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C34H30N8O/c1-20-13-15-42-31(16-20)41-32(26-18-37-23(4)38-19-26)33(42)28-9-11-30(40-34(43)22(3)35-5)39-29(28)10-7-24-6-8-27-21(2)36-14-12-25(27)17-24/h6,8-9,11-19,22,35H,1-5H3,(H,39,40,43)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253998
(US9481673, (S)-8)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-5.57,5.64,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O2/c1-21-14-17-42-31(18-21)41-33(26-13-16-38-32(20-26)44-5)34(42)28-9-11-30(40-35(43)23(3)36-4)39-29(28)10-7-24-6-8-27-22(2)37-15-12-25(27)19-24/h6,8-9,11-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253999
(US9481673, (S)-9)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(OC)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-.02,5.4,;-1.11,6.49,;-2.6,6.09,;-3.69,7.18,;-5.18,6.78,;-3,4.61,;-1.91,3.52,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C35H31N7O2/c1-21-15-17-42-31(18-21)41-33(26-8-13-32(44-5)38-20-26)34(42)28-10-12-30(40-35(43)23(3)36-4)39-29(28)11-7-24-6-9-27-22(2)37-16-14-25(27)19-24/h6,8-10,12-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254002
(US9481673, (S)-12)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnc(C)nc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-4.1,;-8,-3.33,;-8,-1.79,;-9.34,-1.02,;-6.67,-1.02,;-6.67,.52,;-5.33,-1.79,;-4,-1.02,;-4,.52,;-2.67,1.29,;-1.33,.52,;,1.29,;,2.83,;1.46,3.3,;2.37,2.06,;3.9,1.9,;4.53,.49,;6.02,.09,;3.62,-.76,;2.09,-.6,;1.46,.81,;-1.09,3.92,;-.69,5.4,;-1.78,6.49,;-3.27,6.09,;-4.36,7.18,;-3.67,4.61,;-2.58,3.52,;-1.33,-1.02,;-2.67,-1.79,;,-1.79,;1.33,-2.56,;2.67,-3.33,;2.67,-4.87,;4,-5.64,;5.33,-4.87,;6.67,-5.64,;6.67,-7.18,;8,-4.87,;9.34,-5.64,;8,-3.33,;6.67,-2.56,;5.33,-3.33,;4,-2.56,)| Show InChI InChI=1S/C34H30N8O2/c1-20-14-15-42-30(16-20)40-32(25-18-36-22(3)37-19-25)33(42)26-9-12-29(39-34(44)21(2)35-4)38-27(26)10-6-23-7-11-28-24(17-23)8-13-31(43)41(28)5/h7-9,11-19,21,35H,1-5H3,(H,38,39,44)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM253995
(US9481673, (S)-5)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-1.91,3.86,;-3,4.95,;-2.6,6.44,;-1.11,6.84,;-.02,5.75,;1.46,6.15,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-15-18-42-32(19-21)41-33(28-7-6-16-37-23(28)3)34(42)29-11-13-31(40-35(43)24(4)36-5)39-30(29)12-9-25-8-10-27-22(2)38-17-14-26(27)20-25/h6-8,10-11,13-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254006
(US9481673, (S)-16)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3ccccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.23,;-7.34,-3.46,;-7.34,-1.92,;-8.67,-1.15,;-6,-1.15,;-6,.39,;-4.67,-1.92,;-3.33,-1.15,;-3.33,.39,;-2,1.16,;-.67,.39,;.67,1.16,;.51,2.69,;1.91,3.32,;2.94,2.17,;4.48,2.17,;5.25,.84,;4.48,-.49,;2.94,-.49,;2.17,.84,;-.83,3.46,;-2.16,2.69,;-3.5,3.46,;-3.5,5,;-2.16,5.77,;-.83,5,;.51,5.77,;.51,7.31,;-.67,-1.15,;-2,-1.92,;.67,-1.92,;2,-2.69,;3.33,-3.46,;3.33,-5,;4.67,-5.77,;6,-5,;7.34,-5.77,;7.34,-7.31,;8.67,-5,;8.67,-3.46,;7.34,-2.69,;6,-3.46,;4.67,-2.69,)| Show InChI InChI=1S/C34H29N7O2/c1-21-25-12-10-23(20-24(25)16-18-36-21)11-14-28-26(13-15-29(38-28)39-33(42)22(2)35-3)32-31(27-8-7-17-37-34(27)43-4)40-30-9-5-6-19-41(30)32/h5-10,12-13,15-20,22,35H,1-4H3,(H,38,39,42)/t22-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2 [256-363]
(Homo sapiens (Human)) | BDBM254005
(US9481673, (S)-15)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(Cl)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.16,;-7.34,-3.39,;-7.34,-1.85,;-8.67,-1.08,;-6,-1.08,;-6,.46,;-4.67,-1.85,;-3.33,-1.08,;-3.33,.46,;-2,1.23,;-.67,.46,;.67,1.23,;.67,2.77,;2.13,3.25,;3.04,2,;4.57,1.84,;5.19,.44,;6.68,.04,;4.29,-.81,;2.76,-.65,;2.13,.76,;-.42,3.86,;-1.91,3.46,;-3,4.55,;-2.6,6.04,;-1.11,6.44,;-.02,5.35,;1.46,5.75,;1.86,7.24,;-.67,-1.08,;-2,-1.85,;.67,-1.85,;2,-2.62,;3.33,-3.39,;3.33,-4.93,;4.67,-5.7,;6,-4.93,;7.34,-5.7,;7.34,-7.24,;8.67,-4.93,;8.67,-3.39,;7.34,-2.62,;6,-3.39,;4.67,-2.62,)| Show InChI InChI=1S/C34H28ClN7O2/c1-20-25-9-7-22(18-23(25)13-16-37-20)8-11-28-26(10-12-29(39-28)40-33(43)21(2)36-3)32-31(27-6-5-15-38-34(27)44-4)41-30-19-24(35)14-17-42(30)32/h5-7,9-10,12-19,21,36H,1-4H3,(H,39,40,43)/t21-/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254001
(US9481673, (S)-11)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(C)c2)c(n1)C#Cc1ccccc1 |r,wU:2.2,(-5.01,-4.53,;-6.34,-3.76,;-6.34,-2.22,;-7.68,-1.45,;-5.01,-1.45,;-5.01,.09,;-3.67,-2.22,;-2.34,-1.45,;-2.34,.09,;-1.01,.86,;.33,.09,;1.66,.86,;1.66,2.4,;3.12,2.88,;4.03,1.63,;5.56,1.47,;6.19,.06,;7.68,-.33,;5.28,-1.18,;3.75,-1.02,;3.12,.39,;.57,3.49,;.97,4.98,;-.12,6.07,;-1.61,5.67,;-2.01,4.18,;-3.49,3.78,;-.92,3.09,;.33,-1.45,;-1.01,-2.22,;1.66,-2.22,;2.99,-2.99,;4.33,-3.76,;4.33,-5.3,;5.66,-6.07,;6.99,-5.3,;6.99,-3.76,;5.66,-2.99,)| Show InChI InChI=1S/C31H28N6O/c1-20-15-17-37-28(18-20)36-29(24-14-16-33-21(2)19-24)30(37)25-11-13-27(35-31(38)22(3)32-4)34-26(25)12-10-23-8-6-5-7-9-23/h5-9,11,13-19,22,32H,1-4H3,(H,34,35,38)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253996
(US9481673, (S)-6)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(C)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-1.91,3.52,;-3,4.61,;-2.6,6.09,;-3.69,7.18,;-1.11,6.49,;-.02,5.4,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C35H31N7O/c1-21-15-17-42-32(18-21)41-33(27-9-6-22(2)38-20-27)34(42)29-11-13-31(40-35(43)24(4)36-5)39-30(29)12-8-25-7-10-28-23(3)37-16-14-26(28)19-25/h6-7,9-11,13-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 108 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253997
(US9481673, (S)-7)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnc(C)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-.02,5.4,;-1.11,6.49,;-2.6,6.09,;-3.69,7.18,;-3,4.61,;-1.91,3.52,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C34H30N8O/c1-20-13-15-42-31(16-20)41-32(26-18-37-23(4)38-19-26)33(42)28-9-11-30(40-34(43)22(3)35-5)39-29(28)10-7-24-6-8-27-21(2)36-14-12-25(27)17-24/h6,8-9,11-19,22,35H,1-5H3,(H,39,40,43)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 124 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253998
(US9481673, (S)-8)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-5.57,5.64,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O2/c1-21-14-17-42-31(18-21)41-33(26-13-16-38-32(20-26)44-5)34(42)28-9-11-30(40-35(43)23(3)36-4)39-29(28)10-7-24-6-8-27-22(2)37-15-12-25(27)19-24/h6,8-9,11-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 147 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254005
(US9481673, (S)-15)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(Cl)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.16,;-7.34,-3.39,;-7.34,-1.85,;-8.67,-1.08,;-6,-1.08,;-6,.46,;-4.67,-1.85,;-3.33,-1.08,;-3.33,.46,;-2,1.23,;-.67,.46,;.67,1.23,;.67,2.77,;2.13,3.25,;3.04,2,;4.57,1.84,;5.19,.44,;6.68,.04,;4.29,-.81,;2.76,-.65,;2.13,.76,;-.42,3.86,;-1.91,3.46,;-3,4.55,;-2.6,6.04,;-1.11,6.44,;-.02,5.35,;1.46,5.75,;1.86,7.24,;-.67,-1.08,;-2,-1.85,;.67,-1.85,;2,-2.62,;3.33,-3.39,;3.33,-4.93,;4.67,-5.7,;6,-4.93,;7.34,-5.7,;7.34,-7.24,;8.67,-4.93,;8.67,-3.39,;7.34,-2.62,;6,-3.39,;4.67,-2.62,)| Show InChI InChI=1S/C34H28ClN7O2/c1-20-25-9-7-22(18-23(25)13-16-37-20)8-11-28-26(10-12-29(39-28)40-33(43)21(2)36-3)32-31(27-6-5-15-38-34(27)44-4)41-30-19-24(35)14-17-42(30)32/h5-7,9-10,12-19,21,36H,1-4H3,(H,39,40,43)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 175 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253991
(US9481673, (S)-1)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-1.91,3.86,;-3,4.95,;-2.6,6.44,;-1.11,6.84,;-.02,5.75,;1.46,6.15,;2.55,5.06,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O2/c1-21-15-18-42-31(19-21)41-32(28-7-6-16-38-35(28)44-5)33(42)27-11-13-30(40-34(43)23(3)36-4)39-29(27)12-9-24-8-10-26-22(2)37-17-14-25(26)20-24/h6-8,10-11,13-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 207 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254003
(US9481673, (S)-13)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.02,.44,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-5.15,4.55,;-6.24,5.64,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C35H31N7O3/c1-21-15-17-42-30(18-21)40-33(25-14-16-37-31(20-25)45-5)34(42)26-9-12-29(39-35(44)22(2)36-3)38-27(26)10-6-23-7-11-28-24(19-23)8-13-32(43)41(28)4/h7-9,11-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 219 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253993
(US9481673, (S)-3)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnn(C)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.32,;-7.34,-2.55,;-7.34,-1.01,;-8.67,-.24,;-6,-.24,;-6,1.3,;-4.67,-1.01,;-3.33,-.24,;-3.33,1.3,;-2,2.07,;-.67,1.3,;.67,2.07,;.67,3.61,;2.13,4.09,;3.04,2.84,;4.57,2.68,;5.19,1.27,;6.68,.88,;4.29,.03,;2.76,.19,;2.13,1.6,;-.67,4.38,;-.67,5.92,;-2.13,6.4,;-3.04,5.15,;-4.58,5.15,;-2.13,3.91,;-.67,-.24,;-2,-1.01,;.67,-1.01,;2,-1.78,;3.33,-2.55,;3.33,-4.09,;4.67,-4.86,;6,-4.09,;7.34,-4.86,;7.34,-6.4,;8.67,-4.09,;8.67,-2.55,;7.34,-1.78,;6,-2.55,;4.67,-1.78,)| Show InChI InChI=1S/C33H30N8O/c1-20-13-15-41-30(16-20)39-31(25-18-36-40(5)19-25)32(41)27-9-11-29(38-33(42)22(3)34-4)37-28(27)10-7-23-6-8-26-21(2)35-14-12-24(26)17-23/h6,8-9,11-19,22,34H,1-5H3,(H,37,38,42)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 252 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254000
(US9481673, (S)-10)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.02,.44,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-2.58,3.86,;-3.67,4.95,;-3.27,6.44,;-1.78,6.84,;-.69,5.75,;.8,6.15,;1.89,5.06,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C35H31N7O3/c1-21-16-18-42-30(19-21)40-32(26-7-6-17-37-35(26)45-5)33(42)25-11-14-29(39-34(44)22(2)36-3)38-27(25)12-8-23-9-13-28-24(20-23)10-15-31(43)41(28)4/h6-7,9-11,13-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253999
(US9481673, (S)-9)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(OC)nc2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.1,;-7.34,-3.33,;-7.34,-1.79,;-8.67,-1.02,;-6,-1.02,;-6,.52,;-4.67,-1.79,;-3.33,-1.02,;-3.33,.52,;-2,1.29,;-.67,.52,;.67,1.29,;.67,2.83,;2.13,3.3,;3.04,2.06,;4.57,1.9,;5.19,.49,;6.68,.09,;4.29,-.76,;2.76,-.6,;2.13,.81,;-.42,3.92,;-.02,5.4,;-1.11,6.49,;-2.6,6.09,;-3.69,7.18,;-5.18,6.78,;-3,4.61,;-1.91,3.52,;-.67,-1.02,;-2,-1.79,;.67,-1.79,;2,-2.56,;3.33,-3.33,;3.33,-4.87,;4.67,-5.64,;6,-4.87,;7.34,-5.64,;7.34,-7.18,;8.67,-4.87,;8.67,-3.33,;7.34,-2.56,;6,-3.33,;4.67,-2.56,)| Show InChI InChI=1S/C35H31N7O2/c1-21-15-17-42-31(18-21)41-33(26-8-13-32(44-5)38-20-26)34(42)28-10-12-30(40-35(43)23(3)36-4)39-29(28)11-7-24-6-9-27-22(2)37-16-14-25(27)19-24/h6,8-10,12-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 267 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253985
(US9481673, 27)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2ncccc2c1 |(-6,-4.53,;-7.34,-3.76,;-7.34,-2.22,;-8.67,-1.45,;-6,-1.45,;-6,.09,;-4.67,-2.22,;-3.33,-1.45,;-3.33,.09,;-2,.86,;-.67,.09,;.67,.86,;.67,2.4,;2.13,2.88,;3.04,1.63,;4.57,1.47,;5.19,.06,;6.73,-.1,;4.29,-1.18,;2.76,-1.02,;2.13,.39,;-.42,3.49,;-.02,4.98,;-1.11,6.07,;-2.6,5.67,;-3,4.18,;-1.91,3.09,;-.67,-1.45,;-2,-2.22,;.67,-2.22,;2,-2.99,;3.33,-3.76,;3.33,-5.3,;4.67,-6.07,;6,-5.3,;7.34,-6.07,;8.67,-5.3,;8.67,-3.76,;7.34,-2.99,;6,-3.76,;4.67,-2.99,)| Show InChI InChI=1S/C33H27N7O/c1-21-14-18-40-30(19-21)39-31(24-12-16-35-17-13-24)32(40)26-8-11-29(38-33(41)22(2)34-3)37-28(26)10-7-23-6-9-27-25(20-23)5-4-15-36-27/h4-6,8-9,11-20,22,34H,1-3H3,(H,37,38,41) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253988
(US9481673, 82)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc(cc1)-c1ccon1 |(-6.52,-3.52,;-7.85,-2.75,;-7.85,-1.21,;-9.19,-.44,;-6.52,-.44,;-6.52,1.1,;-5.19,-1.21,;-3.85,-.44,;-3.85,1.1,;-2.52,1.87,;-1.18,1.1,;.15,1.87,;.15,3.41,;1.61,3.89,;2.52,2.64,;4.05,2.48,;4.68,1.07,;6.21,.91,;3.77,-.17,;2.24,-.01,;1.61,1.39,;-.94,4.5,;-.54,5.99,;-1.63,7.08,;-3.12,6.68,;-3.52,5.19,;-2.43,4.1,;-1.18,-.44,;-2.52,-1.21,;.15,-1.21,;1.48,-1.98,;2.82,-2.75,;2.82,-4.29,;4.15,-5.06,;5.48,-4.29,;5.48,-2.75,;4.15,-1.98,;6.82,-5.06,;6.82,-6.6,;8.28,-7.08,;9.19,-5.83,;8.28,-4.58,)| Show InChI InChI=1S/C33H27N7O2/c1-21-14-18-40-30(20-21)38-31(25-12-16-35-17-13-25)32(40)26-9-11-29(37-33(41)22(2)34-3)36-28(26)10-6-23-4-7-24(8-5-23)27-15-19-42-39-27/h4-5,7-9,11-20,22,34H,1-3H3,(H,36,37,41) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253994
(US9481673, (S)-4)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cncn2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.32,;-7.34,-2.55,;-7.34,-1.01,;-8.67,-.24,;-6,-.24,;-6,1.3,;-4.67,-1.01,;-3.33,-.24,;-3.33,1.3,;-2,2.07,;-.67,1.3,;.67,2.07,;.67,3.61,;2.13,4.09,;3.04,2.84,;4.57,2.68,;5.19,1.27,;6.68,.88,;4.29,.03,;2.76,.19,;2.13,1.6,;-.67,4.38,;-.67,5.92,;-2.13,6.4,;-3.04,5.15,;-2.13,3.91,;-2.9,2.57,;-.67,-.24,;-2,-1.01,;.67,-1.01,;2,-1.78,;3.33,-2.55,;3.33,-4.09,;4.67,-4.86,;6,-4.09,;7.34,-4.86,;7.34,-6.4,;8.67,-4.09,;8.67,-2.55,;7.34,-1.78,;6,-2.55,;4.67,-1.78,)| Show InChI InChI=1S/C33H30N8O/c1-20-13-15-41-30(16-20)39-31(28-18-35-19-40(28)5)32(41)26-9-11-29(38-33(42)22(3)34-4)37-27(26)10-7-23-6-8-25-21(2)36-14-12-24(25)17-23/h6,8-9,11-19,22,34H,1-5H3,(H,37,38,42)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 303 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254006
(US9481673, (S)-16)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3ccccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.23,;-7.34,-3.46,;-7.34,-1.92,;-8.67,-1.15,;-6,-1.15,;-6,.39,;-4.67,-1.92,;-3.33,-1.15,;-3.33,.39,;-2,1.16,;-.67,.39,;.67,1.16,;.51,2.69,;1.91,3.32,;2.94,2.17,;4.48,2.17,;5.25,.84,;4.48,-.49,;2.94,-.49,;2.17,.84,;-.83,3.46,;-2.16,2.69,;-3.5,3.46,;-3.5,5,;-2.16,5.77,;-.83,5,;.51,5.77,;.51,7.31,;-.67,-1.15,;-2,-1.92,;.67,-1.92,;2,-2.69,;3.33,-3.46,;3.33,-5,;4.67,-5.77,;6,-5,;7.34,-5.77,;7.34,-7.31,;8.67,-5,;8.67,-3.46,;7.34,-2.69,;6,-3.46,;4.67,-2.69,)| Show InChI InChI=1S/C34H29N7O2/c1-21-25-12-10-23(20-24(25)16-18-36-21)11-14-28-26(13-15-29(38-28)39-33(42)22(2)35-3)32-31(27-8-7-17-37-34(27)43-4)40-30-9-5-6-19-41(30)32/h5-10,12-13,15-20,22,35H,1-4H3,(H,38,39,42)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 304 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254002
(US9481673, (S)-12)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cnc(C)nc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-4.1,;-8,-3.33,;-8,-1.79,;-9.34,-1.02,;-6.67,-1.02,;-6.67,.52,;-5.33,-1.79,;-4,-1.02,;-4,.52,;-2.67,1.29,;-1.33,.52,;,1.29,;,2.83,;1.46,3.3,;2.37,2.06,;3.9,1.9,;4.53,.49,;6.02,.09,;3.62,-.76,;2.09,-.6,;1.46,.81,;-1.09,3.92,;-.69,5.4,;-1.78,6.49,;-3.27,6.09,;-4.36,7.18,;-3.67,4.61,;-2.58,3.52,;-1.33,-1.02,;-2.67,-1.79,;,-1.79,;1.33,-2.56,;2.67,-3.33,;2.67,-4.87,;4,-5.64,;5.33,-4.87,;6.67,-5.64,;6.67,-7.18,;8,-4.87,;9.34,-5.64,;8,-3.33,;6.67,-2.56,;5.33,-3.33,;4,-2.56,)| Show InChI InChI=1S/C34H30N8O2/c1-20-14-15-42-30(16-20)40-32(25-18-36-22(3)37-19-25)33(42)26-9-12-29(39-34(44)21(2)35-4)38-27(26)10-6-23-7-11-28-24(17-23)8-13-31(43)41(28)5/h7-9,11-19,21,35H,1-5H3,(H,38,39,44)/t21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 333 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM253985
(US9481673, 27)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2ncccc2c1 |(-6,-4.53,;-7.34,-3.76,;-7.34,-2.22,;-8.67,-1.45,;-6,-1.45,;-6,.09,;-4.67,-2.22,;-3.33,-1.45,;-3.33,.09,;-2,.86,;-.67,.09,;.67,.86,;.67,2.4,;2.13,2.88,;3.04,1.63,;4.57,1.47,;5.19,.06,;6.73,-.1,;4.29,-1.18,;2.76,-1.02,;2.13,.39,;-.42,3.49,;-.02,4.98,;-1.11,6.07,;-2.6,5.67,;-3,4.18,;-1.91,3.09,;-.67,-1.45,;-2,-2.22,;.67,-2.22,;2,-2.99,;3.33,-3.76,;3.33,-5.3,;4.67,-6.07,;6,-5.3,;7.34,-6.07,;8.67,-5.3,;8.67,-3.76,;7.34,-2.99,;6,-3.76,;4.67,-2.99,)| Show InChI InChI=1S/C33H27N7O/c1-21-14-18-40-30(19-21)39-31(24-12-16-35-17-13-24)32(40)26-8-11-29(38-33(41)22(2)34-3)37-28(26)10-7-23-6-9-27-25(20-23)5-4-15-36-27/h4-6,8-9,11-20,22,34H,1-3H3,(H,37,38,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM253986
(US9481673, 64)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2nc(C)ccc2c1 |(-6.67,-4.53,;-8,-3.76,;-8,-2.22,;-9.34,-1.45,;-6.67,-1.45,;-6.67,.09,;-5.33,-2.22,;-4,-1.45,;-4,.09,;-2.67,.86,;-1.33,.09,;,.86,;,2.4,;1.46,2.88,;2.37,1.63,;3.9,1.47,;4.53,.06,;6.06,-.1,;3.62,-1.18,;2.09,-1.02,;1.46,.39,;-1.09,3.49,;-.69,4.98,;-1.78,6.07,;-3.27,5.67,;-3.67,4.18,;-2.58,3.09,;-1.33,-1.45,;-2.67,-2.22,;,-2.22,;1.33,-2.99,;2.67,-3.76,;2.67,-5.3,;4,-6.07,;5.33,-5.3,;6.67,-6.07,;8,-5.3,;9.34,-6.07,;8,-3.76,;6.67,-2.99,;5.33,-3.76,;4,-2.99,)| Show InChI InChI=1S/C34H29N7O/c1-21-15-18-41-31(19-21)40-32(25-13-16-36-17-14-25)33(41)27-9-12-30(39-34(42)23(3)35-4)38-29(27)11-7-24-6-10-28-26(20-24)8-5-22(2)37-28/h5-6,8-10,12-20,23,35H,1-4H3,(H,38,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM253988
(US9481673, 82)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc(cc1)-c1ccon1 |(-6.52,-3.52,;-7.85,-2.75,;-7.85,-1.21,;-9.19,-.44,;-6.52,-.44,;-6.52,1.1,;-5.19,-1.21,;-3.85,-.44,;-3.85,1.1,;-2.52,1.87,;-1.18,1.1,;.15,1.87,;.15,3.41,;1.61,3.89,;2.52,2.64,;4.05,2.48,;4.68,1.07,;6.21,.91,;3.77,-.17,;2.24,-.01,;1.61,1.39,;-.94,4.5,;-.54,5.99,;-1.63,7.08,;-3.12,6.68,;-3.52,5.19,;-2.43,4.1,;-1.18,-.44,;-2.52,-1.21,;.15,-1.21,;1.48,-1.98,;2.82,-2.75,;2.82,-4.29,;4.15,-5.06,;5.48,-4.29,;5.48,-2.75,;4.15,-1.98,;6.82,-5.06,;6.82,-6.6,;8.28,-7.08,;9.19,-5.83,;8.28,-4.58,)| Show InChI InChI=1S/C33H27N7O2/c1-21-14-18-40-30(20-21)38-31(25-12-16-35-17-13-25)32(40)26-9-11-29(37-33(41)22(2)34-3)36-28(26)10-6-23-4-7-24(8-5-23)27-15-19-42-39-27/h4-5,7-9,11-20,22,34H,1-3H3,(H,36,37,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253986
(US9481673, 64)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2nc(C)ccc2c1 |(-6.67,-4.53,;-8,-3.76,;-8,-2.22,;-9.34,-1.45,;-6.67,-1.45,;-6.67,.09,;-5.33,-2.22,;-4,-1.45,;-4,.09,;-2.67,.86,;-1.33,.09,;,.86,;,2.4,;1.46,2.88,;2.37,1.63,;3.9,1.47,;4.53,.06,;6.06,-.1,;3.62,-1.18,;2.09,-1.02,;1.46,.39,;-1.09,3.49,;-.69,4.98,;-1.78,6.07,;-3.27,5.67,;-3.67,4.18,;-2.58,3.09,;-1.33,-1.45,;-2.67,-2.22,;,-2.22,;1.33,-2.99,;2.67,-3.76,;2.67,-5.3,;4,-6.07,;5.33,-5.3,;6.67,-6.07,;8,-5.3,;9.34,-6.07,;8,-3.76,;6.67,-2.99,;5.33,-3.76,;4,-2.99,)| Show InChI InChI=1S/C34H29N7O/c1-21-15-18-41-31(19-21)40-32(25-13-16-36-17-14-25)33(41)27-9-12-30(39-34(42)23(3)35-4)38-29(27)11-7-24-6-10-28-26(20-24)8-5-22(2)37-28/h5-6,8-10,12-20,23,35H,1-4H3,(H,38,39,42) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM253995
(US9481673, (S)-5)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-1.91,3.86,;-3,4.95,;-2.6,6.44,;-1.11,6.84,;-.02,5.75,;1.46,6.15,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-15-18-42-32(19-21)41-33(28-7-6-16-37-23(28)3)34(42)29-11-13-31(40-35(43)24(4)36-5)39-30(29)12-9-25-8-10-27-22(2)38-17-14-26(27)20-25/h6-8,10-11,13-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 677 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM253989
(US9481673, 94)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2N(C)C(=O)COc2c1 |(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.06,.67,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C33H29N7O3/c1-20-13-16-40-29(17-20)38-31(23-11-14-35-15-12-23)32(40)24-7-10-28(37-33(42)21(2)34-3)36-25(24)8-5-22-6-9-26-27(18-22)43-19-30(41)39(26)4/h6-7,9-18,21,34H,19H2,1-4H3,(H,36,37,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253992
(US9481673, (S)-2)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(C)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-14-17-42-32(18-21)41-33(27-13-15-37-22(2)19-27)34(42)29-9-11-31(40-35(43)24(4)36-5)39-30(29)10-7-25-6-8-28-23(3)38-16-12-26(28)20-25/h6,8-9,11-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM253987
(US9481673, 81)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.06,.67,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C34H29N7O2/c1-21-15-18-41-30(19-21)39-32(24-13-16-36-17-14-24)33(41)26-8-11-29(38-34(43)22(2)35-3)37-27(26)9-5-23-6-10-28-25(20-23)7-12-31(42)40(28)4/h6-8,10-20,22,35H,1-4H3,(H,37,38,43) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253987
(US9481673, 81)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |(-6.67,-3.76,;-8,-2.99,;-8,-1.45,;-9.34,-.68,;-6.67,-.68,;-6.67,.86,;-5.33,-1.45,;-4,-.68,;-4,.86,;-2.67,1.63,;-1.33,.86,;,1.63,;,3.17,;1.46,3.65,;2.37,2.4,;3.9,2.24,;4.53,.83,;6.06,.67,;3.62,-.41,;2.09,-.25,;1.46,1.16,;-1.09,4.26,;-.69,5.75,;-1.78,6.84,;-3.27,6.44,;-3.67,4.95,;-2.58,3.86,;-1.33,-.68,;-2.67,-1.45,;,-1.45,;1.33,-2.22,;2.67,-2.99,;2.67,-4.53,;4,-5.3,;5.33,-4.53,;6.67,-5.3,;6.67,-6.84,;8,-4.53,;9.34,-5.3,;8,-2.99,;6.67,-2.22,;5.33,-2.99,;4,-2.22,)| Show InChI InChI=1S/C34H29N7O2/c1-21-15-18-41-30(19-21)39-32(24-13-16-36-17-14-24)33(41)26-8-11-29(38-34(43)22(2)35-3)37-27(26)9-5-23-6-10-28-25(20-23)7-12-31(42)40(28)4/h6-8,10-20,22,35H,1-4H3,(H,37,38,43) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP [241-356]
(Homo sapiens (Human)) | BDBM254004
(US9481673, (S)-14)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccc(OC)nc2)c(n1)C#Cc1ccc2n(C)c(=O)ccc2c1 |r,wU:2.2,(-6.67,-4.1,;-8,-3.33,;-8,-1.79,;-9.34,-1.02,;-6.67,-1.02,;-6.67,.52,;-5.33,-1.79,;-4,-1.02,;-4,.52,;-2.67,1.29,;-1.33,.52,;,1.29,;,2.83,;1.46,3.3,;2.37,2.06,;3.9,1.9,;4.53,.49,;6.02,.09,;3.62,-.76,;2.09,-.6,;1.46,.81,;-1.09,3.92,;-.69,5.4,;-1.78,6.49,;-3.27,6.09,;-4.36,7.18,;-5.84,6.78,;-3.67,4.61,;-2.58,3.52,;-1.33,-1.02,;-2.67,-1.79,;,-1.79,;1.33,-2.56,;2.67,-3.33,;2.67,-4.87,;4,-5.64,;5.33,-4.87,;6.67,-5.64,;6.67,-7.18,;8,-4.87,;9.34,-5.64,;8,-3.33,;6.67,-2.56,;5.33,-3.33,;4,-2.56,)| Show InChI InChI=1S/C35H31N7O3/c1-21-16-17-42-30(18-21)40-33(25-8-14-31(45-5)37-20-25)34(42)26-10-13-29(39-35(44)22(2)36-3)38-27(26)11-6-23-7-12-28-24(19-23)9-15-32(43)41(28)4/h7-10,12-20,22,36H,1-5H3,(H,38,39,44)/t22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.27E+3 | n/a | n/a | n/a | n/a | n/a | 25 |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
BIR3 domains (10 nM) were incubated with SMAC peptide (10 nM) in assay buffer (50 mM Tris, 120 mM NaCl, 0.1% BSA, 1 mM DTT, 0.05% Triton X100) for on... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253995
(US9481673, (S)-5)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2cccnc2C)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-1.91,3.86,;-3,4.95,;-2.6,6.44,;-1.11,6.84,;-.02,5.75,;1.46,6.15,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-15-18-42-32(19-21)41-33(28-7-6-16-37-23(28)3)34(42)29-11-13-31(40-35(43)24(4)36-5)39-30(29)12-9-25-8-10-27-22(2)38-17-14-26(27)20-25/h6-8,10-11,13-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253998
(US9481673, (S)-8)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(OC)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-5.57,5.64,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O2/c1-21-14-17-42-31(18-21)41-33(26-13-16-38-32(20-26)44-5)34(42)28-9-11-30(40-35(43)23(3)36-4)39-29(28)10-7-24-6-8-27-22(2)37-15-12-25(27)19-24/h6,8-9,11-20,23,36H,1-5H3,(H,39,40,43)/t23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM253990
(US9481673, 185)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37) | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C19
(Homo sapiens (Human)) | BDBM253992
(US9481673, (S)-2)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccnc(C)c2)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-3.76,;-7.34,-2.99,;-7.34,-1.45,;-8.67,-.68,;-6,-.68,;-6,.86,;-4.67,-1.45,;-3.33,-.68,;-3.33,.86,;-2,1.63,;-.67,.86,;.67,1.63,;.67,3.17,;2.13,3.65,;3.04,2.4,;4.57,2.24,;5.19,.83,;6.68,.44,;4.29,-.41,;2.76,-.25,;2.13,1.16,;-.42,4.26,;-.02,5.75,;-1.11,6.84,;-2.6,6.44,;-3,4.95,;-4.49,4.55,;-1.91,3.86,;-.67,-.68,;-2,-1.45,;.67,-1.45,;2,-2.22,;3.33,-2.99,;3.33,-4.53,;4.67,-5.3,;6,-4.53,;7.34,-5.3,;7.34,-6.84,;8.67,-4.53,;8.67,-2.99,;7.34,-2.22,;6,-2.99,;4.67,-2.22,)| Show InChI InChI=1S/C35H31N7O/c1-21-14-17-42-32(18-21)41-33(27-13-15-37-22(2)19-27)34(42)29-9-11-31(40-35(43)24(4)36-5)39-30(29)10-7-25-6-8-28-23(3)38-16-12-26(28)20-25/h6,8-9,11-20,24,36H,1-5H3,(H,39,40,43)/t24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM253986
(US9481673, 64)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc2nc(C)ccc2c1 |(-6.67,-4.53,;-8,-3.76,;-8,-2.22,;-9.34,-1.45,;-6.67,-1.45,;-6.67,.09,;-5.33,-2.22,;-4,-1.45,;-4,.09,;-2.67,.86,;-1.33,.09,;,.86,;,2.4,;1.46,2.88,;2.37,1.63,;3.9,1.47,;4.53,.06,;6.06,-.1,;3.62,-1.18,;2.09,-1.02,;1.46,.39,;-1.09,3.49,;-.69,4.98,;-1.78,6.07,;-3.27,5.67,;-3.67,4.18,;-2.58,3.09,;-1.33,-1.45,;-2.67,-2.22,;,-2.22,;1.33,-2.99,;2.67,-3.76,;2.67,-5.3,;4,-6.07,;5.33,-5.3,;6.67,-6.07,;8,-5.3,;9.34,-6.07,;8,-3.76,;6.67,-2.99,;5.33,-3.76,;4,-2.99,)| Show InChI InChI=1S/C34H29N7O/c1-21-15-18-41-31(19-21)40-32(25-13-16-36-17-14-25)33(41)27-9-12-30(39-34(42)23(3)35-4)38-29(27)11-7-24-6-10-28-26(20-24)8-5-22(2)37-28/h5-6,8-10,12-20,23,35H,1-4H3,(H,38,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM253988
(US9481673, 82)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc(cc1)-c1ccon1 |(-6.52,-3.52,;-7.85,-2.75,;-7.85,-1.21,;-9.19,-.44,;-6.52,-.44,;-6.52,1.1,;-5.19,-1.21,;-3.85,-.44,;-3.85,1.1,;-2.52,1.87,;-1.18,1.1,;.15,1.87,;.15,3.41,;1.61,3.89,;2.52,2.64,;4.05,2.48,;4.68,1.07,;6.21,.91,;3.77,-.17,;2.24,-.01,;1.61,1.39,;-.94,4.5,;-.54,5.99,;-1.63,7.08,;-3.12,6.68,;-3.52,5.19,;-2.43,4.1,;-1.18,-.44,;-2.52,-1.21,;.15,-1.21,;1.48,-1.98,;2.82,-2.75,;2.82,-4.29,;4.15,-5.06,;5.48,-4.29,;5.48,-2.75,;4.15,-1.98,;6.82,-5.06,;6.82,-6.6,;8.28,-7.08,;9.19,-5.83,;8.28,-4.58,)| Show InChI InChI=1S/C33H27N7O2/c1-21-14-18-40-30(20-21)38-31(25-12-16-35-17-13-25)32(40)26-9-11-29(37-33(41)22(2)34-3)36-28(26)10-6-23-4-7-24(8-5-23)27-15-19-42-39-27/h4-5,7-9,11-20,22,34H,1-3H3,(H,36,37,41) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C8
(Homo sapiens (Human)) | BDBM254005
(US9481673, (S)-15)Show SMILES CN[C@@H](C)C(=O)Nc1ccc(-c2c(nc3cc(Cl)ccn23)-c2cccnc2OC)c(n1)C#Cc1ccc2c(C)nccc2c1 |r,wU:2.2,(-6,-4.16,;-7.34,-3.39,;-7.34,-1.85,;-8.67,-1.08,;-6,-1.08,;-6,.46,;-4.67,-1.85,;-3.33,-1.08,;-3.33,.46,;-2,1.23,;-.67,.46,;.67,1.23,;.67,2.77,;2.13,3.25,;3.04,2,;4.57,1.84,;5.19,.44,;6.68,.04,;4.29,-.81,;2.76,-.65,;2.13,.76,;-.42,3.86,;-1.91,3.46,;-3,4.55,;-2.6,6.04,;-1.11,6.44,;-.02,5.35,;1.46,5.75,;1.86,7.24,;-.67,-1.08,;-2,-1.85,;.67,-1.85,;2,-2.62,;3.33,-3.39,;3.33,-4.93,;4.67,-5.7,;6,-4.93,;7.34,-5.7,;7.34,-7.24,;8.67,-4.93,;8.67,-3.39,;7.34,-2.62,;6,-3.39,;4.67,-2.62,)| Show InChI InChI=1S/C34H28ClN7O2/c1-20-25-9-7-22(18-23(25)13-16-37-20)8-11-28-26(10-12-29(39-28)40-33(43)21(2)36-3)32-31(27-6-5-15-38-34(27)44-4)41-30-19-24(35)14-17-42(30)32/h5-7,9-10,12-19,21,36H,1-4H3,(H,39,40,43)/t21-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 3A4
(Homo sapiens (Human)) | BDBM253988
(US9481673, 82)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccc(cc1)-c1ccon1 |(-6.52,-3.52,;-7.85,-2.75,;-7.85,-1.21,;-9.19,-.44,;-6.52,-.44,;-6.52,1.1,;-5.19,-1.21,;-3.85,-.44,;-3.85,1.1,;-2.52,1.87,;-1.18,1.1,;.15,1.87,;.15,3.41,;1.61,3.89,;2.52,2.64,;4.05,2.48,;4.68,1.07,;6.21,.91,;3.77,-.17,;2.24,-.01,;1.61,1.39,;-.94,4.5,;-.54,5.99,;-1.63,7.08,;-3.12,6.68,;-3.52,5.19,;-2.43,4.1,;-1.18,-.44,;-2.52,-1.21,;.15,-1.21,;1.48,-1.98,;2.82,-2.75,;2.82,-4.29,;4.15,-5.06,;5.48,-4.29,;5.48,-2.75,;4.15,-1.98,;6.82,-5.06,;6.82,-6.6,;8.28,-7.08,;9.19,-5.83,;8.28,-4.58,)| Show InChI InChI=1S/C33H27N7O2/c1-21-14-18-40-30(20-21)38-31(25-12-16-35-17-13-25)32(40)26-9-11-29(37-33(41)22(2)34-3)36-28(26)10-6-23-4-7-24(8-5-23)27-15-19-42-39-27/h4-5,7-9,11-20,22,34H,1-3H3,(H,36,37,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM253990
(US9481673, 185)Show SMILES CNC(C)C(=O)Nc1ccc(-c2c(nc3cc(C)ccn23)-c2ccncc2)c(n1)C#Cc1ccccc1 |(-5.03,-4.53,;-6.36,-3.76,;-6.36,-2.22,;-7.7,-1.45,;-5.03,-1.45,;-5.03,.09,;-3.7,-2.22,;-2.36,-1.45,;-2.36,.09,;-1.03,.86,;.3,.09,;1.64,.86,;1.64,2.4,;3.1,2.88,;4.01,1.63,;5.54,1.47,;6.17,.06,;7.7,-.1,;5.26,-1.18,;3.73,-1.02,;3.1,.39,;.55,3.49,;.95,4.98,;-.14,6.07,;-1.63,5.67,;-2.03,4.18,;-.94,3.09,;.3,-1.45,;-1.03,-2.22,;1.64,-2.22,;2.97,-2.99,;4.31,-3.76,;4.31,-5.3,;5.64,-6.07,;6.97,-5.3,;6.97,-3.76,;5.64,-2.99,)| Show InChI InChI=1S/C30H26N6O/c1-20-15-18-36-27(19-20)35-28(23-13-16-32-17-14-23)29(36)24-10-12-26(34-30(37)21(2)31-3)33-25(24)11-9-22-7-5-4-6-8-22/h4-8,10,12-19,21,31H,1-3H3,(H,33,34,37) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Boehringer ingelheim International GmbH
US Patent
| Assay Description
The final incubation volume contains TRIS buffer (0.1 M), MgCl2 (5 mM), a certain concentration of human liver microsomes dependent on the P450 isoen... |
US Patent US9481673 (2016)
BindingDB Entry DOI: 10.7270/Q24M93G0 |
More data for this
Ligand-Target Pair | |
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