Found 67 hits with Last Name = 'naglich' and Initial = 'jg' 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
(Homo sapiens (Human)) | BDBM50071844
(CHEMBL3410875)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-37-27-39(26-25-36(37)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)59-50(68)38-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-38)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,38,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,38-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50112346
(CHEMBL3609325)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Inhibition of cIAP BIR2-3 domain (unknown origin) |
ACS Med Chem Lett 6: 770-5 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071850
(CHEMBL3410808 | US9783573, Example 3)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CCCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071846
(CHEMBL3410877)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C55H77N9O6/c1-32(56-9)48(65)61-46(54(3,4)5)52(69)63-30-37-27-38(26-25-36(37)28-44(63)50(67)59-42-23-15-19-34-17-11-13-21-40(34)42)58-39-29-45(51(68)60-43-24-16-20-35-18-12-14-22-41(35)43)64(31-39)53(70)47(55(6,7)8)62-49(66)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,67)(H,60,68)(H,61,65)(H,62,66)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50112346
(CHEMBL3609325)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 domain (unknown origin) |
ACS Med Chem Lett 6: 770-5 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071847
(CHEMBL3410878)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)Oc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C55H76N8O7/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-37-27-38(26-25-36(37)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)70-39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 3.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071820
(CHEMBL3410871)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C1(CCC1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C61H84N10O8/c1-35(62-9)51(72)68-49(59(3,4)5)55(76)70-33-40-30-41(27-26-39(40)31-47(70)53(74)66-45-24-15-20-37-18-11-13-22-43(37)45)64-57(78)61(28-17-29-61)58(79)65-42-32-48(54(75)67-46-25-16-21-38-19-12-14-23-44(38)46)71(34-42)56(77)50(60(6,7)8)69-52(73)36(2)63-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,62-63H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H,64,78)(H,65,79)(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071849
(CHEMBL3410807)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NCCc1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C64H86N10O7/c1-38(65-9)56(75)71-54(63(3,4)5)61(80)73-36-45-33-46(30-29-44(45)34-52(73)59(78)69-50-23-15-19-41-17-11-13-21-48(41)50)68-58(77)43-27-25-40(26-28-43)31-32-67-47-35-53(60(79)70-51-24-16-20-42-18-12-14-22-49(42)51)74(37-47)62(81)55(64(6,7)8)72-57(76)39(2)66-10/h11-14,17-18,21-22,25-30,33,38-39,47,50-55,65-67H,15-16,19-20,23-24,31-32,34-37H2,1-10H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071845
(CHEMBL3410876)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C56H77N9O7/c1-32(57-9)48(66)62-46(55(3,4)5)53(71)64-30-38-27-37(26-25-36(38)28-44(64)51(69)60-42-23-15-19-34-17-11-13-21-40(34)42)50(68)59-39-29-45(52(70)61-43-24-16-20-35-18-12-14-22-41(35)43)65(31-39)54(72)47(56(6,7)8)63-49(67)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,59,68)(H,60,69)(H,61,70)(H,62,66)(H,63,67)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4.5 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071843
(CHEMBL3410873)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)CNc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C57H80N10O7/c1-33(58-9)50(69)64-48(56(3,4)5)54(73)66-31-38-27-39(26-25-37(38)28-45(66)52(71)62-43-23-15-19-35-17-11-13-21-41(35)43)60-30-47(68)61-40-29-46(53(72)63-44-24-16-20-36-18-12-14-22-42(36)44)67(32-40)55(74)49(57(6,7)8)65-51(70)34(2)59-10/h11-14,17-18,21-22,25-27,33-34,40,43-46,48-49,58-60H,15-16,19-20,23-24,28-32H2,1-10H3,(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1 | PDB
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Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071821
(CHEMBL3410872 | US9783573, Example 6)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
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| n/a | n/a | 4.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071848
(CHEMBL3410879)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)c1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C55H76N8O6/c1-32(56-9)48(64)60-46(54(3,4)5)52(68)62-30-38-27-36(25-26-37(38)28-44(62)50(66)58-42-23-15-19-34-17-11-13-21-40(34)42)39-29-45(51(67)59-43-24-16-20-35-18-12-14-22-41(35)43)63(31-39)53(69)47(55(6,7)8)61-49(65)33(2)57-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,56-57H,15-16,19-20,23-24,28-31H2,1-10H3,(H,58,66)(H,59,67)(H,60,64)(H,61,65)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
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| n/a | n/a | 4.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071863
(CHEMBL3410874)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C56H78N10O7/c1-32(57-9)48(67)63-46(55(3,4)5)52(71)65-30-37-27-38(26-25-36(37)28-44(65)50(69)61-42-23-15-19-34-17-11-13-21-40(34)42)59-54(73)60-39-29-45(51(70)62-43-24-16-20-35-18-12-14-22-41(35)43)66(31-39)53(72)47(56(6,7)8)64-49(68)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,59,60,73)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
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| n/a | n/a | 5.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR2-3 (154 to 352 residues) (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078358
(CHEMBL3414723)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1 | PDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50030280
(CHEMBL3339214 | US9783573, Example 10)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-44(30-29-42(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49+,50-,51-,52+,53+/m0/s1 | PDB
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Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078357
(CHEMBL3414724)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078356
(CHEMBL3414725)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078355
(CHEMBL3414726)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-57-35-65(91)73(99)81-61(33-49-17-23-51-13-9-11-15-53(51)29-49)71(97)83-63(77(103)104)31-47-21-27-60(28-22-47)108-42-56-38-94(90-88-56)58-36-66(92(40-58)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-50-18-24-52-14-10-12-16-54(52)30-50)72(98)84-64(78(105)106)32-48-19-25-59(26-20-48)107-41-55-37-93(57)89-87-55/h9-30,37-38,43-46,57-58,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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| n/a | n/a | 17 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071851
(CHEMBL3410809)Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C |r| Show InChI InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1 | PDB
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Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
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| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR2-3 (125 to 356 residues) C202A/C213G mutant (unknown origin) fluoresceinated dimeric SMAC peptide based fluorescence polarizat... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078356
(CHEMBL3414725)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-55-35-65(91)73(99)81-61(33-51-19-13-17-49-15-9-11-21-59(49)51)71(97)83-63(77(103)104)31-47-25-29-58(30-26-47)108-42-54-38-94(90-88-54)56-36-66(92(40-56)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-52-20-14-18-50-16-10-12-22-60(50)52)72(98)84-64(78(105)106)32-48-23-27-57(28-24-48)107-41-53-37-93(55)89-87-53/h9-30,37-38,43-46,55-56,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,55-,56-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078360
(CHEMBL3414728)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C80H96N16O14/c1-45(81-9)69(97)87-67(79(3,4)5)75(103)93-41-57-37-65(93)73(101)83-61(35-49-19-25-51-15-11-13-17-53(51)31-49)71(99)85-63(77(105)106)33-47-23-29-60(30-24-47)110-44-56-40-96(92-90-56)58-38-66(94(42-58)76(104)68(80(6,7)8)88-70(98)46(2)82-10)74(102)84-62(36-50-20-26-52-16-12-14-18-54(52)32-50)72(100)86-64(78(107)108)34-48-21-27-59(28-22-48)109-43-55-39-95(57)91-89-55/h11-32,39-40,45-46,57-58,61-68,81-82H,33-38,41-44H2,1-10H3,(H,83,101)(H,84,102)(H,85,99)(H,86,100)(H,87,97)(H,88,98)(H,105,106)(H,107,108)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67+,68+/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078355
(CHEMBL3414726)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C78H92N16O14/c1-43(2)67(85-69(95)45(5)79-7)75(101)91-39-57-35-65(91)73(99)81-61(33-49-17-23-51-13-9-11-15-53(51)29-49)71(97)83-63(77(103)104)31-47-21-27-60(28-22-47)108-42-56-38-94(90-88-56)58-36-66(92(40-58)76(102)68(44(3)4)86-70(96)46(6)80-8)74(100)82-62(34-50-18-24-52-14-10-12-16-54(52)30-50)72(98)84-64(78(105)106)32-48-19-25-59(26-20-48)107-41-55-37-93(57)89-87-55/h9-30,37-38,43-46,57-58,61-68,79-80H,31-36,39-42H2,1-8H3,(H,81,99)(H,82,100)(H,83,97)(H,84,98)(H,85,95)(H,86,96)(H,103,104)(H,105,106)/t45-,46-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078358
(CHEMBL3414723)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(NC(=O)CCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C74H94N18O14/c1-41(2)63(83-65(95)43(5)75-7)71(101)89-39-53-35-59(89)69(99)79-55(31-45-15-11-9-12-16-45)67(97)81-57(73(103)104)33-47-19-23-50(24-20-47)78-62(94)30-28-52-38-92(88-86-52)54-36-60(90(40-54)72(102)64(42(3)4)84-66(96)44(6)76-8)70(100)80-56(32-46-17-13-10-14-18-46)68(98)82-58(74(105)106)34-48-21-25-49(26-22-48)77-61(93)29-27-51-37-91(53)87-85-51/h9-26,37-38,41-44,53-60,63-64,75-76H,27-36,39-40H2,1-8H3,(H,77,93)(H,78,94)(H,79,99)(H,80,100)(H,81,97)(H,82,98)(H,83,95)(H,84,96)(H,103,104)(H,105,106)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50071920
(Birinapant | TL-32711)Show SMILES CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c([nH]c2cc(F)ccc12)-c1[nH]c2cc(F)ccc2c1C[C@@H]1C[C@H](O)CN1C(=O)[C@H](CC)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34-/m0/s1 | PDB
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Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Binding affinity to human N-terminal His-tagged cIAP1 BIR2-3 C202A/C213G mutant after 60 mins by HTRF assay |
J Med Chem 58: 1556-62 (2015)
Article DOI: 10.1021/jm501482t
BindingDB Entry DOI: 10.7270/Q2N29ZM8 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078354
(CHEMBL3414727)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C84H100N16O14/c1-49(85-3)75(101)91-73(57-17-7-5-8-18-57)81(107)97-45-63-41-71(97)79(105)87-67(39-53-23-29-55-15-11-13-21-59(55)35-53)77(103)89-69(83(109)110)37-51-27-33-66(34-28-51)114-48-62-44-100(96-94-62)64-42-72(98(46-64)82(108)74(58-19-9-6-10-20-58)92-76(102)50(2)86-4)80(106)88-68(40-54-24-30-56-16-12-14-22-60(56)36-54)78(104)90-70(84(111)112)38-52-25-31-65(32-26-52)113-47-61-43-99(63)95-93-61/h11-16,21-36,43-44,49-50,57-58,63-64,67-74,85-86H,5-10,17-20,37-42,45-48H2,1-4H3,(H,87,105)(H,88,106)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H,109,110)(H,111,112)/t49-,50-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078359
(CHEMBL3414729)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn(nn1)[C@]1([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1cn2nn1)C(O)=O)C(O)=O |r| Show InChI InChI=1S/C64H80N16O12/c1-33(2)53(71-55(81)35(5)65-7)61(87)77-31-45-27-51(77)59(85)67-47(23-37-17-19-39-13-9-11-15-41(39)21-37)57(83)69-50(64(91)92)26-44-30-80(76-74-44)46-28-52(78(32-46)62(88)54(34(3)4)72-56(82)36(6)66-8)60(86)68-48(24-38-18-20-40-14-10-12-16-42(40)22-38)58(84)70-49(63(89)90)25-43-29-79(45)75-73-43/h9-22,29-30,33-36,45-54,65-66H,23-28,31-32H2,1-8H3,(H,67,85)(H,68,86)(H,69,83)(H,70,84)(H,71,81)(H,72,82)(H,89,90)(H,91,92)/t35-,36-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078357
(CHEMBL3414724)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(OCc4cn2nn4)cc3)C(O)=O)cc1)C(O)=O |r| Show InChI InChI=1S/C70H88N16O14/c1-39(2)59(77-61(87)41(5)71-7)67(93)83-35-49-31-57(83)65(91)73-53(27-43-15-11-9-12-16-43)63(89)75-55(69(95)96)29-45-21-25-52(26-22-45)100-38-48-34-86(82-80-48)50-32-58(84(36-50)68(94)60(40(3)4)78-62(88)42(6)72-8)66(92)74-54(28-44-17-13-10-14-18-44)64(90)76-56(70(97)98)30-46-19-23-51(24-20-46)99-37-47-33-85(49)81-79-47/h9-26,33-34,39-42,49-50,53-60,71-72H,27-32,35-38H2,1-8H3,(H,73,91)(H,74,92)(H,75,89)(H,76,90)(H,77,87)(H,78,88)(H,95,96)(H,97,98)/t41-,42-,49-,50-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078362
(CHEMBL3414718)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CCc3cn2nn3)cc1)C(O)=O |r| Show InChI InChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29-,30-,32-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078364
(CHEMBL3414720)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc3cn2nn3)cc1)C(O)=O |r| Show InChI InChI=1S/C35H44N8O7/c1-20(2)30(39-31(44)21(3)36-4)34(47)42-18-25-16-29(42)33(46)37-27(14-22-8-6-5-7-9-22)32(45)38-28(35(48)49)15-23-10-12-26(13-11-23)50-19-24-17-43(25)41-40-24/h5-13,17,20-21,25,27-30,36H,14-16,18-19H2,1-4H3,(H,37,46)(H,38,45)(H,39,44)(H,48,49)/t21-,25-,27-,28-,29-,30-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078361
(CHEMBL3414575)Show SMILES CN[C@@H](C)C(=O)N[C@@H](CC#C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCCN=[N+]=[N-])cc1)C(O)=O |r| Show InChI InChI=1S/C34H42N8O7/c1-4-9-26(38-30(43)22(2)36-3)33(46)42-18-8-12-29(42)32(45)39-27(20-23-10-6-5-7-11-23)31(44)40-28(34(47)48)21-24-13-15-25(16-14-24)49-19-17-37-41-35/h1,5-7,10-11,13-16,22,26-29,36H,8-9,12,17-21H2,2-3H3,(H,38,43)(H,39,45)(H,40,44)(H,47,48)/t22-,26-,27-,28-,29-/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078366
(CHEMBL3414722)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn2nn3)cc1)C(O)=O |r| Show InChI InChI=1S/C40H48N8O7/c1-23(41-5)35(49)44-34(40(2,3)4)38(52)47-21-29-19-33(47)37(51)42-31(18-25-10-13-26-8-6-7-9-27(26)16-25)36(50)43-32(39(53)54)17-24-11-14-30(15-12-24)55-22-28-20-48(29)46-45-28/h6-16,20,23,29,31-34,41H,17-19,21-22H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)(H,53,54)/t23-,29-,31-,32-,33-,34+/m0/s1 | PDB
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Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078363
(CHEMBL3414719)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(NC(=O)CCc3cn2nn3)cc1)C(O)=O |r| Show InChI InChI=1S/C37H47N9O7/c1-21(2)32(42-33(48)22(3)38-4)36(51)45-20-27-18-30(45)35(50)40-28(16-23-8-6-5-7-9-23)34(49)41-29(37(52)53)17-24-10-12-25(13-11-24)39-31(47)15-14-26-19-46(27)44-43-26/h5-13,19,21-22,27-30,32,38H,14-18,20H2,1-4H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,52,53)/t22-,27-,28-,29+,30-,32-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 232 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078365
(CHEMBL3414721)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn2nn3)cc1)C(O)=O |r| Show InChI InChI=1S/C42H50N8O7/c1-25(43-2)38(51)46-37(29-9-4-3-5-10-29)41(54)49-23-32-21-36(49)40(53)44-34(20-27-12-15-28-8-6-7-11-30(28)18-27)39(52)45-35(42(55)56)19-26-13-16-33(17-14-26)57-24-31-22-50(32)48-47-31/h6-8,11-18,22,25,29,32,34-37,43H,3-5,9-10,19-21,23-24H2,1-2H3,(H,44,53)(H,45,52)(H,46,51)(H,55,56)/t25-,32-,34-,35-,36-,37-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 235 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078371
(CHEMBL3414716)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(OCc3cn(CCCOc4ccc(C[C@H](NC(=O)[C@H](Cc5ccccc5)NC2=O)C(O)=O)cc4)nn3)cc1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C42H50N8O8/c1-27(43-2)38(51)45-35-23-29-13-17-33(18-14-29)58-26-31-25-49(48-47-31)19-7-21-57-32-15-11-30(12-16-32)24-36(42(55)56)46-39(52)34(22-28-8-4-3-5-9-28)44-40(53)37-10-6-20-50(37)41(35)54/h3-5,8-9,11-18,25,27,34-37,43H,6-7,10,19-24,26H2,1-2H3,(H,44,53)(H,45,51)(H,46,52)(H,55,56)/t27-,34-,35-,36-,37-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 366 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078370
(CHEMBL3414715)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCCNC(=O)CCc1cn(CCN(CC(O)=O)CCNC(=O)[C@H](Cc3ccccc3)NC2=O)nn1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C35H52N10O7/c1-24(36-2)32(49)39-27-11-6-7-15-37-30(46)14-13-26-22-44(42-41-26)20-19-43(23-31(47)48)18-16-38-33(50)28(21-25-9-4-3-5-10-25)40-34(51)29-12-8-17-45(29)35(27)52/h3-5,9-10,22,24,27-29,36H,6-8,11-21,23H2,1-2H3,(H,37,46)(H,38,50)(H,39,49)(H,40,51)(H,47,48)/t24-,27-,28-,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078367
(CHEMBL3414712)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1cn(CCOc3ccc(C[C@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(O)=O)cc3)nn1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C34H42N8O7/c1-21(35-2)30(43)37-27-19-24-20-41(40-39-24)15-16-49-25-12-10-23(11-13-25)18-28(34(47)48)38-31(44)26(17-22-7-4-3-5-8-22)36-32(45)29-9-6-14-42(29)33(27)46/h3-5,7-8,10-13,20-21,26-29,35H,6,9,14-19H2,1-2H3,(H,36,45)(H,37,43)(H,38,44)(H,47,48)/t21-,26-,27-,28-,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.32E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078369
(CHEMBL3414714)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCCNC(=O)CCc1cn(CCCC[C@H](NC(=O)[C@H](Cc3ccccc3)NC2=O)C(O)=O)nn1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C35H51N9O7/c1-23(36-2)31(46)38-26-13-6-8-18-37-30(45)17-16-25-22-43(42-41-25)19-9-7-14-27(35(50)51)39-32(47)28(21-24-11-4-3-5-12-24)40-33(48)29-15-10-20-44(29)34(26)49/h3-5,11-12,22-23,26-29,36H,6-10,13-21H2,1-2H3,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,50,51)/t23-,26-,27-,28-,29-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.36E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078368
(CHEMBL3414713)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CCCCNC(=O)CCc1cn(CCOc3ccc(C[C@H](NC(=O)[C@H](Cc4ccccc4)NC2=O)C(O)=O)cc3)nn1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C40H53N9O8/c1-26(41-2)36(51)43-31-11-6-7-19-42-35(50)18-15-29-25-48(47-46-29)21-22-57-30-16-13-28(14-17-30)24-33(40(55)56)45-37(52)32(23-27-9-4-3-5-10-27)44-38(53)34-12-8-20-49(34)39(31)54/h3-5,9-10,13-14,16-17,25-26,31-34,41H,6-8,11-12,15,18-24H2,1-2H3,(H,42,50)(H,43,51)(H,44,53)(H,45,52)(H,55,56)/t26-,31-,32-,33-,34-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 1.49E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Baculoviral IAP repeat-containing protein 3
(Homo sapiens (Human)) | BDBM50078372
(CHEMBL3414717)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(OCc3cn(CCOc4ccc(C[C@@H](NC(=O)[C@H](Cc5ccccc5)NC2=O)C(O)=O)cc4)nn3)cc1)NC(=O)[C@H](C)NC |r| Show InChI InChI=1S/C41H48N8O8/c1-26(42-2)37(50)44-34-22-28-12-16-32(17-13-28)57-25-30-24-48(47-46-30)19-20-56-31-14-10-29(11-15-31)23-35(41(54)55)45-38(51)33(21-27-7-4-3-5-8-27)43-39(52)36-9-6-18-49(36)40(34)53/h3-5,7-8,10-17,24,26,33-36,42H,6,9,18-23,25H2,1-2H3,(H,43,52)(H,44,50)(H,45,51)(H,54,55)/t26-,33-,34-,35+,36-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 2.88E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Ensemble Therapeutics Corp
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 (241 to 356 residues) (unknown origin) incubated for 60 mins by fluoresceinated modified SMAC peptide based fluorescence pola... |
J Med Chem 58: 2855-61 (2015)
Article DOI: 10.1021/jm501892g
BindingDB Entry DOI: 10.7270/Q2RF5WQ0 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2D6
(Homo sapiens (Human)) | BDBM50112346
(CHEMBL3609325)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2D6 |
ACS Med Chem Lett 6: 770-5 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 2C9
(Homo sapiens (Human)) | BDBM50112346
(CHEMBL3609325)Show SMILES [H][C@@]12CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C1)C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@@H](Cc1ccc(OCc3cn(nn3)[C@]3([H])CN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@]([H])(C3)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](Cc3ccc(OCCCC2)cc3)C(O)=O)cc1)NS(=O)(=O)C1CC1 |r| Show InChI InChI=1S/C83H106N14O14S/c1-49(84-9)73(98)90-71(82(3,4)5)79(104)95-45-55-17-15-16-36-110-62-30-24-51(25-31-62)39-67(81(106)107)88-75(100)65(40-53-22-28-56-18-11-13-20-58(56)37-53)86-78(103)69-44-61(47-96(69)80(105)72(83(6,7)8)91-74(99)50(2)85-10)97-46-60(92-94-97)48-111-63-32-26-52(27-33-63)43-70(93-112(108,109)64-34-35-64)89-76(101)66(87-77(102)68(95)42-55)41-54-23-29-57-19-12-14-21-59(57)38-54/h11-14,18-33,37-38,46,49-50,55,61,64-72,84-85,93H,15-17,34-36,39-45,47-48H2,1-10H3,(H,86,103)(H,87,102)(H,88,100)(H,89,101)(H,90,98)(H,91,99)(H,106,107)/t49-,50-,55-,61-,65-,66-,67-,68-,69-,70+,71+,72+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Research
Curated by ChEMBL
| Assay Description
Inhibition of human CYP2C9 |
ACS Med Chem Lett 6: 770-5 (2015)
Article DOI: 10.1021/acsmedchemlett.5b00091
BindingDB Entry DOI: 10.7270/Q29P33D2 |
More data for this
Ligand-Target Pair | |
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