Found 208 hits with Last Name = 'remiszewski' and Initial = 'sw' 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 |
|---|
Histone deacetylase
(Homo sapiens (Human)) | BDBM50422364
(TRAPOXIN B)Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1 Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet 
| 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 |
TBA
Curated by ChEMBL
| Assay Description
Concentration required to inhibit the partially purified HDAC enzyme by 50% obtained from H1299 cell lysate |
J Med Chem 45: 753-7 (2002)
Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50422364
(TRAPOXIN B)Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1 Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | <5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
Curated by ChEMBL
| Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% |
J Med Chem 45: 753-7 (2002)
Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50422364
(TRAPOXIN B)Show SMILES O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1 Show InChI InChI=1S/C33H40N4O6/c38-28(29-21-43-29)17-9-3-8-15-24-30(39)35-25(19-22-11-4-1-5-12-22)31(40)36-26(20-23-13-6-2-7-14-23)33(42)37-18-10-16-27(37)32(41)34-24/h1-2,4-7,11-14,24-27,29H,3,8-10,15-21H2,(H,34,41)(H,35,39)(H,36,40)/t24-,25-,26-,27+,29-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | <5 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441819
(CHEMBL2436209 | US10053431, 89b)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441831
(CHEMBL2436212 | US10053431, 91c)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H31BrN4O5/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37)/t19-,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441818
(CHEMBL2436213 | US10053431, 75d)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C31H35BrN4O5/c1-19(33-2)29(37)34-25-18-36(30(38)20-12-14-41-15-13-20)27-7-5-4-6-26(27)35(31(25)39)17-24-23-10-9-22(32)16-21(23)8-11-28(24)40-3/h4-11,16,19-20,25,33H,12-15,17-18H2,1-3H3,(H,34,37)/t19-,25-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441834
(CHEMBL2436330 | US10053431, 91a)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H31BrN4O4/c1-20(34-2)30(38)35-26-19-37(31(39)21-9-5-4-6-10-21)28-12-8-7-11-27(28)36(32(26)40)18-25-24-15-14-23(33)17-22(24)13-16-29(25)41-3/h4-17,20,26,34H,18-19H2,1-3H3,(H,35,38)/t20-,26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441833
(CHEMBL2436334 | US10053431, 75b)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C33H33BrN4O4/c1-20-9-11-22(12-10-20)32(40)38-19-27(36-31(39)21(2)35-3)33(41)37(28-7-5-6-8-29(28)38)18-26-25-15-14-24(34)17-23(25)13-16-30(26)42-4/h5-17,21,27,35H,18-19H2,1-4H3,(H,36,39)/t21-,27-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441832
(CHEMBL2436205 | US10053431, 90d)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C33H33BrN4O6S/c1-20(35-2)31(39)36-27-19-38(32(40)21-9-13-24(14-10-21)45(4,42)43)29-8-6-5-7-28(29)37(33(27)41)18-26-25-15-12-23(34)17-22(25)11-16-30(26)44-3/h5-17,20,27,35H,18-19H2,1-4H3,(H,36,39)/t20-,27-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441816
(CHEMBL2436208 | US10053431, 41)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r| Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
PDB
UniChem
Similars
| PDB
Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441830
(CHEMBL2436210 | US10053431, 85)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H32BrN5O4/c1-20(34-2)31(40)36-26-19-37(30(39)15-21-7-6-14-35-17-21)27-8-4-5-9-28(27)38(32(26)41)18-25-24-12-11-23(33)16-22(24)10-13-29(25)42-3/h4-14,16-17,20,26,34H,15,18-19H2,1-3H3,(H,36,40)/t20-,26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441829
(CHEMBL2436331 | US10053431, 75a)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441810
(CHEMBL2436215 | US10053431, 76b)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C28H31BrN4O6S/c1-17(30-2)27(35)31-22-15-32(26(34)16-40(4,37)38)23-7-5-6-8-24(23)33(28(22)36)14-21-20-11-10-19(29)13-18(20)9-12-25(21)39-3/h5-13,17,22,30H,14-16H2,1-4H3,(H,31,35)/t17-,22-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441827
(CHEMBL2436217 | US9422331, 11)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O |r| Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-12-7-6-11-23(24)33(29(27)37)15-21-19-9-8-10-22(30)20(19)13-14-25(21)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441828
(CHEMBL2436211 | US10053431, 76c)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C30H29BrN6O4/c1-18(32-2)28(38)35-24-17-37(29(39)23-15-33-12-13-34-23)26-7-5-4-6-25(26)36(30(24)40)16-22-21-10-9-20(31)14-19(21)8-11-27(22)41-3/h4-15,18,24,32H,16-17H2,1-3H3,(H,35,38)/t18-,24-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441826
(CHEMBL2436216 | US9422331, 10)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-9-7-6-8-23(24)33(29(27)37)15-22-21-12-11-20(30)14-19(21)10-13-25(22)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1 | PDB
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| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474360
(CHEMBL357231)Show SMILES ONC(=O)\C=C\c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCOCC2)cc1 Show InChI InChI=1S/C25H29N3O3/c29-25(27-30)10-9-19-5-7-20(8-6-19)18-28(22-12-15-31-16-13-22)14-11-21-17-26-24-4-2-1-3-23(21)24/h1-10,17,22,26,30H,11-16,18H2,(H,27,29)/b10-9+ | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441821
(CHEMBL2436223 | US9422331, 27)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(ccc2N(Cc2c(OC)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C30H33N5O6S/c1-18(32-3)29(37)33-28-19(2)35(27(36)17-42(5,39)40)25-14-20(15-31)10-12-24(25)34(30(28)38)16-23-22-9-7-6-8-21(22)11-13-26(23)41-4/h6-14,18-19,28,32H,16-17H2,1-5H3,(H,33,37)/t18-,19-,28-/m0/s1 | PDB
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PubMed
| n/a | n/a | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441825
(CHEMBL2436333 | US10053431, 90a)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)23-8-4-5-9-25(23)34)28-11-7-6-10-27(28)37(32(26)41)17-24-22-14-13-21(33)16-20(22)12-15-29(24)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1 | PDB
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PC sid
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| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441817
(CHEMBL2436332 | US10053431, 90b)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)21-7-6-8-23(34)16-21)28-10-5-4-9-27(28)37(32(26)41)17-25-24-13-12-22(33)15-20(24)11-14-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1 | PDB
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antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474337
(CHEMBL141502)Show SMILES COc1ccc2[nH]cc(CCNCc3ccc(\C=C\C(=O)NO)cc3)c2c1 Show InChI InChI=1S/C21H23N3O3/c1-27-18-7-8-20-19(12-18)17(14-23-20)10-11-22-13-16-4-2-15(3-5-16)6-9-21(25)24-26/h2-9,12,14,22-23,26H,10-11,13H2,1H3,(H,24,25)/b9-6+ | PDB
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474333
(CHEMBL140013)Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccc(F)cc23)cc1 Show InChI InChI=1S/C20H20FN3O2/c21-17-6-7-19-18(11-17)16(13-23-19)9-10-22-12-15-3-1-14(2-4-15)5-8-20(25)24-26/h1-8,11,13,22-23,26H,9-10,12H2,(H,24,25)/b8-5+ | PDB
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441811
(CHEMBL2436214 | US10053431, 91b)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H29BrN4O4/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34)/t16-,22-/m0/s1 | PDB
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antibodypedia
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| CHEMBL
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| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474351
(CHEMBL140014)Show InChI InChI=1S/C20H20N2O3/c23-20(22-24)10-9-15-5-7-16(8-6-15)13-21-12-11-17-14-25-19-4-2-1-3-18(17)19/h1-10,14,21,24H,11-13H2,(H,22,23)/b10-9+ | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441338
(CHEMBL2431751 | US9394263, 2)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)c2ccccc2OC11CCOCC1 |r| Show InChI InChI=1S/C30H33N3O7/c1-18(31-2)27(34)32-26-28(35)33(23-6-4-5-7-25(23)40-30(26)12-14-39-15-13-30)17-22-21-10-8-20(29(36)37)16-19(21)9-11-24(22)38-3/h4-11,16,18,26,31H,12-15,17H2,1-3H3,(H,32,34)(H,36,37)/t18-,26+/m0/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 18 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441809
(CHEMBL2436218 | US9422331, 13)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O |r| Show InChI InChI=1S/C29H34N4O6S/c1-18(30-3)28(35)31-27-19(2)33(26(34)17-40(5,37)38)24-13-9-8-12-23(24)32(29(27)36)16-22-21-11-7-6-10-20(21)14-15-25(22)39-4/h6-15,18-19,27,30H,16-17H2,1-5H3,(H,31,35)/t18-,19-,27-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474359
(CHEMBL143255)Show SMILES ONC(=O)\C=C\c1ccc(CN(CCc2c[nH]c3ccccc23)C2CCCCC2)cc1 Show InChI InChI=1S/C26H31N3O2/c30-26(28-31)15-14-20-10-12-21(13-11-20)19-29(23-6-2-1-3-7-23)17-16-22-18-27-25-9-5-4-8-24(22)25/h4-5,8-15,18,23,27,31H,1-3,6-7,16-17,19H2,(H,28,30)/b15-14+ | PDB
KEGG
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441820
(CHEMBL2436206 | US10053431, 69l)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C34H33BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-11-9-22(10-12-23)21(2)40)30-8-6-5-7-29(30)38(34(28)43)18-27-26-15-14-25(35)17-24(26)13-16-31(27)44-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)/t20-,28-/m0/s1 | PDB
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| CHEMBL
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UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441807
(CHEMBL2436225 | US9422331, 31)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(C)=O)c2cc(ccc2N(Cc2c(OC)ccc3ccccc23)C1=O)C#N |r| Show InChI InChI=1S/C29H31N5O4/c1-17(31-4)28(36)32-27-18(2)34(19(3)35)25-14-20(15-30)10-12-24(25)33(29(27)37)16-23-22-9-7-6-8-21(22)11-13-26(23)38-5/h6-14,17-18,27,31H,16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1 | PDB
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B.MOAD
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antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM323704
(US10188756, Compound CN107)Show InChI InChI=1S/C21H23N3O2/c1-24-15-18(19-4-2-3-5-20(19)24)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)23-26/h2-11,15,22,26H,12-14H2,1H3,(H,23,25)/b11-10+ | PDB
KEGG
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antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50134227
((E)-N-Hydroxy-3-[4-({[2-(1H-indol-3-yl)-ethyl]-iso...)Show SMILES CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H27N3O2/c1-17(2)26(14-13-20-15-24-22-6-4-3-5-21(20)22)16-19-9-7-18(8-10-19)11-12-23(27)25-28/h3-12,15,17,24,28H,13-14,16H2,1-2H3,(H,25,27)/b12-11+ | PDB
KEGG
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antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474346
(CHEMBL140566)Show SMILES CC(NCCc1c[nH]c2ccccc12)c1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O2/c1-15(17-9-6-16(7-10-17)8-11-21(25)24-26)22-13-12-18-14-23-20-5-3-2-4-19(18)20/h2-11,14-15,22-23,26H,12-13H2,1H3,(H,24,25)/b11-8+ | PDB
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Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474361
(CHEMBL348256)Show SMILES OCCN(CCc1cnc2ccccc2c1)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C23H25N3O3/c27-14-13-26(12-11-20-15-21-3-1-2-4-22(21)24-16-20)17-19-7-5-18(6-8-19)9-10-23(28)25-29/h1-10,15-16,27,29H,11-14,17H2,(H,25,28)/b10-9+ | PDB
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| Article
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474348
(CHEMBL140088)Show SMILES CC(Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O2/c1-15(12-18-14-23-20-5-3-2-4-19(18)20)22-13-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,14-15,22-23,26H,12-13H2,1H3,(H,24,25)/b11-10+ | PDB
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| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
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| PDB
Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50005711
(CHEBI:46024 | GNF-Pf-1011 | TRICHOSTATIN | Trichos...)Show SMILES C[C@H](\C=C(/C)\C=C\C(=O)NO)C(=O)c1ccc(cc1)N(C)C |r| Show InChI InChI=1S/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11+/t13-/m1/s1 | PDB
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TBA
Curated by ChEMBL
| Assay Description
Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% |
J Med Chem 45: 753-7 (2002)
Article DOI: 10.1021/jm015568c
BindingDB Entry DOI: 10.7270/Q2T156D5 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474338
(CHEMBL343823)Show SMILES OC[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O3/c25-14-18(11-17-13-23-20-4-2-1-3-19(17)20)22-12-16-7-5-15(6-8-16)9-10-21(26)24-27/h1-10,13,18,22-23,25,27H,11-12,14H2,(H,24,26)/b10-9+/t18-/m0/s1 | PDB
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| Article
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| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441356
(CHEMBL2431768)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 | PDB
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Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of XIAP BIR3 domain (unknown origin) |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441356
(CHEMBL2431768)Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1c1nc(cs1)C(=O)c1ccc(F)cc1 |r| Show InChI InChI=1S/C26H33FN4O3S/c1-16(28-2)24(33)30-22(17-7-4-3-5-8-17)26(34)31-14-6-9-21(31)25-29-20(15-35-25)23(32)18-10-12-19(27)13-11-18/h10-13,15-17,21-22,28H,3-9,14H2,1-2H3,(H,30,33)/t16-,21-,22-/m0/s1 | PDB
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Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474357
(CHEMBL343068)Show InChI InChI=1S/C19H20N2O4/c22-19(21-23)8-6-14-1-3-16(4-2-14)12-20-10-9-15-5-7-17-18(11-15)25-13-24-17/h1-8,11,20,23H,9-10,12-13H2,(H,21,22)/b8-6+ | PDB
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| Article
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474353
(CHEMBL141087)Show SMILES ONC(=O)\C=C\c1ccc(CNCCc2c[nH]c3ccc(OCc4ccccc4)cc23)cc1 Show InChI InChI=1S/C27H27N3O3/c31-27(30-32)13-10-20-6-8-21(9-7-20)17-28-15-14-23-18-29-26-12-11-24(16-25(23)26)33-19-22-4-2-1-3-5-22/h1-13,16,18,28-29,32H,14-15,17,19H2,(H,30,31)/b13-10+ | PDB
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PC sid
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| Article
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| n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM19428
((2E)-N-hydroxy-3-(4-{[(2-hydroxyethyl)[2-(1H-indol...)Show SMILES OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+ | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441813
(CHEMBL2436222 | US9422331, 44)Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O |r| Show InChI InChI=1S/C32H33N7O5S/c1-20(34-3)31(41)35-30-21(2)38(29(40)19-45(4,43)44)28-16-10-9-15-27(28)37(32(30)42)18-24-23-12-6-8-14-26(23)39(36-24)25-13-7-5-11-22(25)17-33/h5-16,20-21,30,34H,18-19H2,1-4H3,(H,35,41)/t20-,21-,30-/m0/s1 | PDB
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Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1 | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441812
(CHEMBL2436207 | US10053431, 13m)Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C32H30BrN5O6/c1-19(34-2)30(39)35-26-18-37(31(40)20-8-12-23(13-9-20)38(42)43)28-7-5-4-6-27(28)36(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)44-3/h4-16,19,26,34H,17-18H2,1-3H3,(H,35,39)/t19-,26-/m0/s1 | PDB
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| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T... |
J Med Chem 56: 7788-803 (2013)
Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474362
(CHEMBL143283)Show SMILES ONC(=O)\C=C\c1ccc(CNCCCCc2c[nH]c3ccccc23)cc1 Show InChI InChI=1S/C22H25N3O2/c26-22(25-27)13-12-17-8-10-18(11-9-17)15-23-14-4-3-5-19-16-24-21-7-2-1-6-20(19)21/h1-2,6-13,16,23-24,27H,3-5,14-15H2,(H,25,26)/b13-12+ | PDB
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| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474334
(CHEMBL142931)Show InChI InChI=1S/C20H22N4O2/c1-15-22-18-4-2-3-5-19(18)24(15)13-12-21-14-17-8-6-16(7-9-17)10-11-20(25)23-26/h2-11,21,26H,12-14H2,1H3,(H,23,25)/b11-10+ | PDB
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PC sid
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| Article
PubMed
| n/a | n/a | 38 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441334
(CHEMBL2431755 | CHEMBL2436227)Show SMILES CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2OC11CCOCC1 |r,wU:7.6,wD:2.2,(17.87,-35.07,;18.27,-36.56,;19.76,-36.96,;20.15,-38.45,;20.85,-35.87,;20.45,-34.38,;22.33,-36.27,;23.42,-35.18,;24.75,-35.98,;24.6,-37.52,;26.2,-35.44,;27.31,-36.51,;27.32,-38.05,;28.57,-38.95,;30.03,-38.47,;31.49,-37.98,;28.1,-40.42,;29.02,-41.66,;30.54,-41.48,;31.46,-42.72,;30.84,-44.14,;29.31,-44.31,;28.4,-43.07,;26.87,-43.24,;25.33,-43.41,;26.56,-40.43,;25.55,-41.57,;24.05,-41.27,;23.56,-39.81,;24.58,-38.66,;26.08,-38.97,;26.67,-33.98,;28.21,-33.89,;28.9,-32.51,;28.05,-31.22,;26.51,-31.32,;25.83,-32.69,;24.3,-32.55,;23.23,-33.67,;23.24,-32.12,;21.92,-31.34,;20.57,-32.1,;20.56,-33.65,;21.89,-34.44,)| Show InChI InChI=1S/C34H32N6O4/c1-22(37-2)32(41)38-31-33(42)39(28-13-7-8-14-30(28)44-34(31)15-17-43-18-16-34)21-25-24-10-4-6-12-27(24)40(29(25)20-36)26-11-5-3-9-23(26)19-35/h3-14,22,31,37H,15-18,21H2,1-2H3,(H,38,41)/t22-,31+/m0/s1 | PDB
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PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50474364
(CHEMBL358059)Show SMILES OC[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(\C=C\C(=O)NO)cc1 Show InChI InChI=1S/C21H23N3O3/c25-14-18(11-17-13-23-20-4-2-1-3-19(17)20)22-12-16-7-5-15(6-8-16)9-10-21(26)24-27/h1-10,13,18,22-23,25,27H,11-12,14H2,(H,24,26)/b10-9+/t18-/m1/s1 | PDB
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UniProtKB/SwissProt
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antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
Novartis Institute for Biomedical Research
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H1299 human lung carcinoma cell lysates |
J Med Chem 46: 4609-24 (2003)
Article DOI: 10.1021/jm030235w
BindingDB Entry DOI: 10.7270/Q2736TP0 |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50441345
(CHEMBL2431762)Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O |r| Show InChI InChI=1S/C27H30BrN3O3/c1-4-22(29-2)26(32)30-23-13-9-17-7-5-6-8-24(17)31(27(23)33)16-21-20-12-11-19(28)15-18(20)10-14-25(21)34-3/h5-8,10-12,14-15,22-23,29H,4,9,13,16H2,1-3H3,(H,30,32)/t22-,23-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
Hoffmann-La Roche Inc.
Curated by ChEMBL
| Assay Description
Inhibition of His-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 1 hr by TR-FRET assay |
J Med Chem 56: 7772-87 (2013)
Article DOI: 10.1021/jm400731m
BindingDB Entry DOI: 10.7270/Q2CR5VS5 |
More data for this
Ligand-Target Pair | |
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