BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 6804 hits Enz. Inhib. hit(s) with Target = 'Baculoviral IAP repeat-containing protein 2'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50473486
PNG
(CHEMBL137083)
Show SMILES Oc1c(C=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H14O2/c20-13-16-11-12-17(14-7-3-1-4-8-14)18(19(16)21)15-9-5-2-6-10-15/h1-13,21H
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 0.00840n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha by displacement of [3H]-estradiol


J Med Chem 44: 4288-91 (2001)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50473484
PNG
(CHEMBL134597)
Show SMILES CO\N=C\c1ccc(-c2ccccc2)c(c1O)-c1ccccc1
Show InChI InChI=1S/C20H17NO2/c1-23-21-14-17-12-13-18(15-8-4-2-5-9-15)19(20(17)22)16-10-6-3-7-11-16/h2-14,22H,1H3/b21-14+
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 0.0120n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha by displacement of [3H]-estradiol


J Med Chem 44: 4288-91 (2001)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



Institute of Radiological and Medical Sciences

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor alpha


Bioorg Med Chem 17: 3479-88 (2009)


Article DOI: 10.1016/j.bmc.2009.02.064
BindingDB Entry DOI: 10.7270/Q2T43T0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha


J Med Chem 49: 5001-12 (2006)


Article DOI: 10.1021/jm060560u
BindingDB Entry DOI: 10.7270/Q2ZG6RVQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



Key Laboratory of Combinatorial Biosynthesis and Drug Discovery (Wuhan University)

Curated by ChEMBL


Assay Description
Binding affinity to human full length estrogen receptor alpha by Scatchard plot analysis


J Med Chem 56: 3346-66 (2013)


Article DOI: 10.1021/jm400157e
BindingDB Entry DOI: 10.7270/Q2MK6F7V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Binding affinity for human estrogen receptor alpha


J Med Chem 46: 4032-42 (2003)


Article DOI: 10.1021/jm0308390
BindingDB Entry DOI: 10.7270/Q27W6BKS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Binding affinity to human full-length ERalpha receptor


Eur J Med Chem 46: 2453-62 (2011)


Article DOI: 10.1016/j.ejmech.2011.03.030
BindingDB Entry DOI: 10.7270/Q2ZC8362
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



University of Illinois

Curated by ChEMBL


Assay Description
Binding affinity to human full length ERalpha receptor


Eur J Med Chem 44: 3412-24 (2009)


Article DOI: 10.1016/j.ejmech.2009.02.006
BindingDB Entry DOI: 10.7270/Q2NK3F37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



University of Illinois at Urbana-Champaign

Curated by ChEMBL


Assay Description
Binding affinity to full-length human estrogen receptor alpha


Bioorg Med Chem 17: 3528-35 (2009)


Article DOI: 10.1016/j.bmc.2009.04.016
BindingDB Entry DOI: 10.7270/Q22R3RP1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393508
PNG
(CHEMBL2158054)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)c2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)nn1)c1ccccc1)C(=O)CC(C)C
Show InChI InChI=1/C59H71N9O10/c1-36(2)30-52(71)66-29-26-40-19-25-49(68(40)58(75)48(34-66)62-55(72)37(3)60-4)57(74)63-54(38-16-12-11-13-17-38)47-35-67(65-64-47)28-15-10-8-6-5-7-9-14-27-61-56(73)39-18-22-43(46(31-39)59(76)77)53-44-23-20-41(69)32-50(44)78-51-33-42(70)21-24-45(51)53/h11-13,16-18,20-24,31-33,35-37,40,48-49,54,60,69H,5-10,14-15,19,25-30,34H2,1-4H3,(H,61,73)(H,62,72)(H,63,74)(H,76,77)/t37-,40+,48-,49-,54-/s2
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 0.700n/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) assessed as dissociation constant after 2 to 3 hrs by fluorescenc...


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50133071
PNG
(3'-Hydroxy-[1,1';2',1'']terphenyl-4'-carbaldehyde ...)
Show SMILES Oc1c(CN=O)ccc(-c2ccccc2)c1-c1ccccc1
Show InChI InChI=1S/C19H15NO2/c21-19-16(13-20-22)11-12-17(14-7-3-1-4-8-14)18(19)15-9-5-2-6-10-15/h1-12,21H,13H2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 1.10n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha by displacement of [3H]-estradiol


J Med Chem 44: 4288-91 (2001)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/an/a 3n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM50192460
PNG
(4-(4-hydroxyphenyl)-N-methyl-3-phenylanthranylaldo...)
Show SMILES CNc1c(CN=O)ccc(-c2ccc(O)cc2)c1-c1ccccc1
Show InChI InChI=1S/C20H18N2O2/c1-21-20-16(13-22-24)9-12-18(14-7-10-17(23)11-8-14)19(20)15-5-3-2-4-6-15/h2-12,21,23H,13H2,1H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 3.70n/an/an/an/an/a



Università di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human ERalpha


J Med Chem 49: 5001-12 (2006)


Article DOI: 10.1021/jm060560u
BindingDB Entry DOI: 10.7270/Q2ZG6RVQ
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50112407
PNG
(5-(3-{4-[1-ethyl-2-(4-hydroxyphenyl)-(E)-1-butenyl...)
Show SMILES CC\C(=C(\CC)c1ccc(OCCCC(=O)NCc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C43H39NO8/c1-3-33(27-8-12-29(45)13-9-27)34(4-2)28-10-16-32(17-11-28)51-21-5-6-41(48)44-25-26-7-18-35(38(22-26)43(49)50)42-36-19-14-30(46)23-39(36)52-40-24-31(47)15-20-37(40)42/h7-20,22-24,45-46H,3-6,21,25H2,1-2H3,(H,44,48)(H,49,50)/b34-33+
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 5.80n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding constant for Estrogen receptor alpha


Bioorg Med Chem Lett 12: 1283-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00144-0
BindingDB Entry DOI: 10.7270/Q2PG1R21
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462992
PNG
(CHEMBL4251127)
Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C82H146N34O19/c1-44(2)37-55(68(128)109-54(27-28-60(84)119)67(127)111-58(40-61(120)121)71(131)112-59(42-117)62(85)122)113-74(134)82(7)30-14-11-9-8-10-13-29-81(6,75(135)114-56(38-45(3)4)69(129)110-57(39-47-41-96-43-102-47)70(130)108-53(73(133)116-82)26-20-36-101-80(94)95)115-72(132)52(21-12-15-31-83)107-66(126)51(25-19-35-100-79(92)93)106-65(125)50(24-18-34-99-78(90)91)105-64(124)49(23-17-33-98-77(88)89)104-63(123)48(103-46(5)118)22-16-32-97-76(86)87/h8-9,41,43-45,48-59,117H,10-40,42,83H2,1-7H3,(H2,84,119)(H2,85,122)(H,96,102)(H,103,118)(H,104,123)(H,105,124)(H,106,125)(H,107,126)(H,108,130)(H,109,128)(H,110,129)(H,111,127)(H,112,131)(H,113,134)(H,114,135)(H,115,132)(H,116,133)(H,120,121)(H4,86,87,97)(H4,88,89,98)(H4,90,91,99)(H4,92,93,100)(H4,94,95,101)/b9-8-/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,81-,82-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 19n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged ERalpha LBD (unknown origin) (299 to 554 residues) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462989
PNG
(CHEMBL4251065)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CNC(=O)[C@H](CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N1)NC(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
Show InChI InChI=1S/C83H142N24O19/c1-14-46(11)66(68(86)113)106-77(122)59(37-49-24-26-50(108)27-25-49)102-79(124)62-38-51(109)41-107(62)81(126)48(13)95-73(118)55(33-42(3)4)96-64(111)23-17-16-18-30-91-70(115)54(28-29-63(85)110)98-74(119)56(34-43(5)6)101-75(120)57(35-44(7)8)100-72(117)53(22-20-32-93-83(89)90)97-78(123)61-40-94-71(116)60(99-69(114)52(84)21-19-31-92-82(87)88)39-65(112)105-67(47(12)15-2)80(125)103-58(36-45(9)10)76(121)104-61/h24-27,42-48,51-62,66-67,108-109H,14-23,28-41,84H2,1-13H3,(H2,85,110)(H2,86,113)(H,91,115)(H,94,116)(H,95,118)(H,96,111)(H,97,123)(H,98,119)(H,99,114)(H,100,117)(H,101,120)(H,102,124)(H,103,125)(H,104,121)(H,105,112)(H,106,122)(H4,87,88,92)(H4,89,90,93)/t46-,47-,48-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 30n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 ...


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50494962
PNG
(CHEMBL3099432)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC=C2CO
Show InChI InChI=1S/C19H24O2/c1-19-9-8-16-15-6-4-14(21)10-12(15)2-5-17(16)18(19)7-3-13(19)11-20/h3-4,6,10,16-18,20-21H,2,5,7-9,11H2,1H3/t16-,17-,18+,19-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 32n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50242219
PNG
(CHEMBL4067602)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C(=O)NCC(NC(=O)C(CC(C)(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1/C75H110N20O17S/c1-12-37(2)58-67(109)93-51(35-74(9,10)11)65(107)94-52(66(108)89-47(16-14-27-83-70(80)81)62(104)91-50(34-73(6,7)8)64(106)92-49(33-72(3,4)5)63(105)88-45(59(77)101)23-24-55(76)98)36-85-60(102)48(32-57(100)95-58)90-61(103)46(15-13-26-82-69(78)79)87-56(99)25-28-84-71(113)86-38-17-20-42-41(29-38)68(110)112-75(42)43-21-18-39(96)30-53(43)111-54-31-40(97)19-22-44(54)75/h17-22,29-31,37,45-52,58,96-97H,12-16,23-28,32-36H2,1-11H3,(H2,76,98)(H2,77,101)(H,85,102)(H,87,99)(H,88,105)(H,89,108)(H,90,103)(H,91,104)(H,92,106)(H,93,109)(H,94,107)(H,95,100)(H4,78,79,82)(H4,80,81,83)(H2,84,86,113)/t37-,45-,46-,47-,48-,49?,50?,51?,52?,58-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 67n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence o...


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462975
PNG
(CHEMBL4240793)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C76H131N21O19/c1-12-45(8)60(95-65(108)49(25-18-22-32-78)87-67(110)55(37-47-39-82-41-84-47)90-62(105)48(24-17-21-31-77)86-64(107)51(85-46(9)99)27-28-58(100)101)71(114)91-54(36-44(6)7)70(113)97-75(10)29-19-15-13-14-16-20-30-76(11,73(116)94-56(38-59(102)103)68(111)92-57(40-98)61(79)104)96-69(112)53(35-43(4)5)89-66(109)52(34-42(2)3)88-63(106)50(93-72(75)115)26-23-33-83-74(80)81/h13-14,39,41-45,48-57,60,98H,12,15-38,40,77-78H2,1-11H3,(H2,79,104)(H,82,84)(H,85,99)(H,86,107)(H,87,110)(H,88,106)(H,89,109)(H,90,105)(H,91,114)(H,92,111)(H,93,115)(H,94,116)(H,95,108)(H,96,112)(H,97,113)(H,100,101)(H,102,103)(H4,80,81,83)/b14-13-/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,75-,76-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 75n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50242218
PNG
(CHEMBL4086339)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NCCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C(=O)NCC(NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1/C72H104N20O17S/c1-9-37(8)58-67(106)89-50(28-36(6)7)65(104)90-52(66(105)85-47(13-11-24-81-70(77)78)62(101)86-49(27-35(4)5)64(103)87-48(26-34(2)3)63(102)84-45(59(74)98)20-21-55(73)95)33-82-60(99)51(32-57(97)91-58)88-61(100)46(12-10-23-80-69(75)76)79-25-22-56(96)92-71(110)83-38-14-17-42-41(29-38)68(107)109-72(42)43-18-15-39(93)30-53(43)108-54-31-40(94)16-19-44(54)72/h14-19,29-31,34-37,45-52,58,79,93-94H,9-13,20-28,32-33H2,1-8H3,(H2,73,95)(H2,74,98)(H,82,99)(H,84,102)(H,85,105)(H,86,101)(H,87,103)(H,88,100)(H,89,106)(H,90,104)(H,91,97)(H4,75,76,80)(H4,77,78,81)(H2,83,92,96,110)/t37-,45-,46-,47-,48-,49-,50-,51-,52?,58-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 85n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Inhibition of HIV-1 protease in 10% fetal calf serum(FCS)


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462983
PNG
(CHEMBL4240492)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)NC[C@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1S/C48H88N18O11/c1-9-26(8)37-46(77)64-32(20-25(6)7)44(75)65-34(22-58-40(71)33(21-36(68)66-37)61-39(70)27(49)12-10-16-56-47(52)53)45(76)60-29(13-11-17-57-48(54)55)41(72)62-31(19-24(4)5)43(74)63-30(18-23(2)3)42(73)59-28(38(51)69)14-15-35(50)67/h23-34,37H,9-22,49H2,1-8H3,(H2,50,67)(H2,51,69)(H,58,71)(H,59,73)(H,60,76)(H,61,70)(H,62,72)(H,63,74)(H,64,77)(H,65,75)(H,66,68)(H4,52,53,56)(H4,54,55,57)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,37-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 85n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FITC-labelled compound after 1 ...


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462986
PNG
(CHEMBL4244651)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1/C71H120N22O16/c1-12-39(8)57(93-60(100)41(10)83-61(101)48(22-17-29-79-70(75)76)86-63(103)47(21-15-16-28-72)87-68(108)54(84-42(11)94)34-43-35-81-45-20-14-13-19-44(43)45)69(109)92-53(33-38(6)7)66(106)88-49(23-18-30-80-71(77)78)62(102)82-40(9)59(99)90-51(31-36(2)3)67(107)91-52(32-37(4)5)65(105)89-50(24-26-55(73)95)64(104)85-46(58(74)98)25-27-56(96)97/h13-14,19-20,35-41,46-54,57,81H,12,15-18,21-34,72H2,1-11H3,(H2,73,95)(H2,74,98)(H,82,102)(H,83,101)(H,84,94)(H,85,104)(H,86,103)(H,87,108)(H,88,106)(H,89,105)(H,90,99)(H,91,107)(H,92,109)(H,93,100)(H,96,97)(H4,75,76,79)(H4,77,78,80)/t39-,40-,41-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 89n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 h...


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
n/an/an/a 100n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha by displacement of [3H]-estradiol


J Med Chem 44: 4288-91 (2001)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462979
PNG
(CHEMBL4244282)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CS\C=C\CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
Show InChI InChI=1/C73H122N22O15S/c1-9-42(8)59-71(110)93-55(35-41(6)7)68(107)89-50(23-17-30-82-72(78)79)63(102)87-49(64(103)91-54(34-40(4)5)69(108)92-53(33-39(2)3)67(106)90-52(25-27-57(76)96)66(105)85-47(60(77)99)26-28-58(97)98)21-11-10-16-32-111-38-56(70(109)95-59)94-65(104)51(24-18-31-83-73(80)81)88-62(101)48(22-14-15-29-74)86-61(100)45(75)36-43-37-84-46-20-13-12-19-44(43)46/h12-13,16,19-20,32,37,39-42,45,47-56,59,84H,9-11,14-15,17-18,21-31,33-36,38,74-75H2,1-8H3,(H2,76,96)(H2,77,99)(H,85,105)(H,86,100)(H,87,102)(H,88,101)(H,89,107)(H,90,106)(H,91,103)(H,92,108)(H,93,110)(H,94,104)(H,95,109)(H,97,98)(H4,78,79,82)(H4,80,81,83)/b32-16+/t42-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,59-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 101n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) using FAM-labelled compound after 1 h...


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50473485
PNG
(CHEMBL138539)
Show SMILES Oc1ccc2c(-c3ccccc3)c(ccc2c1)-c1ccccc1
Show InChI InChI=1S/C22H16O/c23-19-12-14-21-18(15-19)11-13-20(16-7-3-1-4-8-16)22(21)17-9-5-2-6-10-17/h1-15,23H
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 116n/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Relative binding affinity for human estrogen receptor alpha by displacement of [3H]-estradiol


J Med Chem 44: 4288-91 (2001)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50242220
PNG
(CHEMBL4066573)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
Show InChI InChI=1/C77H109N21O16S/c1-9-42(8)64(73(111)97-57(29-41(6)7)70(108)96-59(32-45-36-84-38-88-45)72(110)93-54(14-12-25-85-75(81)82)66(104)94-56(28-40(4)5)69(107)95-55(27-39(2)3)68(106)91-52(65(80)103)21-22-62(79)101)98-67(105)53(13-10-11-24-78)92-71(109)58(31-44-35-83-37-87-44)90-63(102)23-26-86-76(115)89-43-15-18-49-48(30-43)74(112)114-77(49)50-19-16-46(99)33-60(50)113-61-34-47(100)17-20-51(61)77/h15-20,30,33-42,52-59,64,99-100H,9-14,21-29,31-32,78H2,1-8H3,(H2,79,101)(H2,80,103)(H,83,87)(H,84,88)(H,90,102)(H,91,106)(H,92,109)(H,93,110)(H,94,104)(H,95,107)(H,96,108)(H,97,111)(H,98,105)(H4,81,82,85)(H2,86,89,115)/t42-,52-,53-,54-,55-,56-,57-,58-,59-,64-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 118n/an/an/an/an/a



Shenzhen Graduate School of Peking University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence o...


J Med Chem 60: 8731-8740 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00732
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50494963
PNG
(CHEMBL3099431)
Show SMILES CC1C[C@H](C)C2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)O1
Show InChI InChI=1S/C23H32O2/c1-14-12-15(2)25-23(14)11-9-21-20-6-4-16-13-17(24)5-7-18(16)19(20)8-10-22(21,23)3/h5,7,13-15,19-21,24H,4,6,8-12H2,1-3H3/t14-,15?,19+,20+,21-,22-,23?/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 160n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50494960
PNG
(CHEMBL3099430)
Show SMILES CC[C@H](C)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C22H30O/c1-4-14(2)20-9-10-21-19-7-5-15-13-16(23)6-8-17(15)18(19)11-12-22(20,21)3/h6,8-9,13-14,18-19,21,23H,4-5,7,10-12H2,1-3H3/t14-,18+,19+,21-,22+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 160n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228835
PNG
(CHEMBL4087385)
Show SMILES CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc12)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1/C89H128N24O20/c1-9-48(8)73(113-72(118)44-104-76(121)60(106-75(120)58(90)18-14-32-99-86(92)93)20-12-13-31-98-74(119)49-23-26-55-54(38-49)85(131)133-89(55)56-27-24-51(114)40-68(56)132-69-41-52(115)25-28-57(69)89)83(128)112-66(37-47(6)7)81(126)108-61(21-15-33-100-87(94)95)78(123)107-62(22-16-34-101-88(96)97)79(124)110-65(36-46(4)5)82(127)111-64(35-45(2)3)80(125)109-63(29-30-70(91)116)77(122)103-43-71(117)105-67(84(129)130)39-50-42-102-59-19-11-10-17-53(50)59/h10-11,17,19,23-28,38,40-42,45-48,58,60-67,73,102,114-115H,9,12-16,18,20-22,29-37,39,43-44,90H2,1-8H3,(H2,91,116)(H,98,119)(H,103,122)(H,104,121)(H,105,117)(H,106,120)(H,107,123)(H,108,126)(H,109,125)(H,110,124)(H,111,127)(H,112,128)(H,113,118)(H,129,130)(H4,92,93,99)(H4,94,95,100)(H4,96,97,101)/t48-,58-,60-,61-,62-,63-,64-,65-,66-,67-,73-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 162n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228836
PNG
(CHEMBL4060042)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CC[S+]([O-])CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O21S/c1-9-52(8)78(118-77(125)48-119-36-38-141(138)37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)140-94(59)60-27-24-55(120)44-72(60)139-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,141?/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 184n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228869
PNG
(CHEMBL4081947)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CCSCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O20S/c1-9-52(8)78(118-77(125)48-119-36-38-140-37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)139-94(59)60-27-24-55(120)44-72(60)138-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 212n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50494961
PNG
(CHEMBL3099428)
Show SMILES C[C@@H](CCO)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C22H30O2/c1-14(10-12-23)20-7-8-21-19-5-3-15-13-16(24)4-6-17(15)18(19)9-11-22(20,21)2/h4,6-7,13-14,18-19,21,23-24H,3,5,8-12H2,1-2H3/t14-,18+,19+,21-,22+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 320n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50494959
PNG
(CHEMBL3099429)
Show SMILES CCCOC(=O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C22H30O3/c1-3-12-25-21(24)20-9-8-19-18-6-4-14-13-15(23)5-7-16(14)17(18)10-11-22(19,20)2/h5,7,13,17-20,23H,3-4,6,8-12H2,1-2H3/t17-,18-,19+,20-,22+/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 320n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50140252
PNG
(CHEMBL3754474)
Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCCCCCCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C63H103N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h29-30,32-35,39-47,83H,8-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 352n/an/an/an/an/a



Wroclaw University of Technology

Curated by ChEMBL


Assay Description
Binding affinity to ERalpha (unknown origin)


Bioorg Med Chem Lett 26: 707-13 (2016)


Article DOI: 10.1016/j.bmcl.2015.12.084
BindingDB Entry DOI: 10.7270/Q2668G28
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462980
PNG
(CHEMBL4243758)
Show SMILES CC(C)C[C@H](NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C63H101N19O17/c1-34(2)24-42(53(91)74-40(17-19-48(65)85)52(90)77-46(28-50(87)88)57(95)78-47(31-83)51(67)89)79-61(99)63(7)22-14-11-9-8-10-13-21-62(6,81-58(96)39(16-12-15-23-64)73-55(93)44(72-36(5)84)26-37-29-68-32-70-37)60(98)80-43(25-35(3)4)54(92)76-45(27-38-30-69-33-71-38)56(94)75-41(59(97)82-63)18-20-49(66)86/h8-9,29-30,32-35,39-47,83H,10-28,31,64H2,1-7H3,(H2,65,85)(H2,66,86)(H2,67,89)(H,68,70)(H,69,71)(H,72,84)(H,73,93)(H,74,91)(H,75,94)(H,76,92)(H,77,90)(H,78,95)(H,79,99)(H,80,98)(H,81,96)(H,82,97)(H,87,88)/b9-8-/t39-,40-,41-,42-,43-,44-,45-,46-,47-,62-,63-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 352n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50228836
PNG
(CHEMBL4060042)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CC[S+]([O-])CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc23)C1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Show InChI InChI=1/C94H135N25O21S/c1-9-52(8)78(118-77(125)48-119-36-38-141(138)37-31-75(123)109-63(20-14-33-104-91(97)98)82(129)114-67(89(119)136)19-12-13-32-103-80(127)53-23-26-59-58(42-53)90(137)140-94(59)60-27-24-55(120)44-72(60)139-73-45-56(121)25-28-61(73)94)88(135)117-71(41-51(6)7)86(133)112-64(21-15-34-105-92(99)100)83(130)111-65(22-16-35-106-93(101)102)84(131)115-70(40-50(4)5)87(134)116-69(39-49(2)3)85(132)113-66(29-30-74(95)122)81(128)108-47-76(124)110-68(79(96)126)43-54-46-107-62-18-11-10-17-57(54)62/h10-11,17-18,23-28,42,44-46,49-52,63-71,78,107,120-121H,9,12-16,19-22,29-41,43,47-48H2,1-8H3,(H2,95,122)(H2,96,126)(H,103,127)(H,108,128)(H,109,123)(H,110,124)(H,111,130)(H,112,133)(H,113,132)(H,114,129)(H,115,131)(H,116,134)(H,117,135)(H,118,125)(H4,97,98,104)(H4,99,100,105)(H4,101,102,106)/t52-,63-,64-,65-,66-,67-,68-,69-,70-,71-,78-,141?/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/a 386n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ER-alpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarizat...


Bioorg Med Chem 25: 1756-1761 (2017)


Article DOI: 10.1016/j.bmc.2016.11.042
BindingDB Entry DOI: 10.7270/Q2V40XD9
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462981
PNG
(CHEMBL4247363)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@](C)(CCC\C=C/CCC[C@](C)(NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
Show InChI InChI=1/C64H103N17O16/c1-12-37(8)51-60(95)76-43(24-35(4)5)55(90)74-46(27-40-30-68-33-70-40)59(94)81-63(10,21-17-15-13-14-16-18-22-64(11,62(97)79-51)80-58(93)45(71-38(9)83)26-39-29-67-32-69-39)61(96)78-44(25-36(6)7)56(91)73-42(23-34(2)3)54(89)72-41(19-20-49(65)84)53(88)75-47(28-50(85)86)57(92)77-48(31-82)52(66)87/h13-14,29-30,32-37,41-48,51,82H,12,15-28,31H2,1-11H3,(H2,65,84)(H2,66,87)(H,67,69)(H,68,70)(H,71,83)(H,72,89)(H,73,91)(H,74,90)(H,75,88)(H,76,95)(H,77,92)(H,78,96)(H,79,97)(H,80,93)(H,81,94)(H,85,86)/b14-13-/t37-,41-,42-,43-,44-,45-,46-,47-,48-,51-,63-,64-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 674n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462994
PNG
(CHEMBL4249352)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(N)=O
Show InChI InChI=1/C82H142N28O21S/c1-12-44(10)64(109-72(123)50(17-13-14-26-83)99-76(127)59(33-46-35-91-38-95-46)106-69(120)51(18-15-27-93-81(87)88)98-71(122)54(22-25-63(115)116)102-80(131)65(45(11)111)110-78(129)58(32-43(8)9)103-67(118)48(84)37-132)79(130)108-57(31-42(6)7)75(126)107-60(34-47-36-92-39-96-47)77(128)100-52(19-16-28-94-82(89)90)68(119)104-56(30-41(4)5)74(125)105-55(29-40(2)3)73(124)101-53(20-23-61(85)112)70(121)97-49(66(86)117)21-24-62(113)114/h35-36,38-45,48-60,64-65,111,132H,12-34,37,83-84H2,1-11H3,(H2,85,112)(H2,86,117)(H,91,95)(H,92,96)(H,97,121)(H,98,122)(H,99,127)(H,100,128)(H,101,124)(H,102,131)(H,103,118)(H,104,119)(H,105,125)(H,106,120)(H,107,126)(H,108,130)(H,109,123)(H,110,129)(H,113,114)(H,115,116)(H4,87,88,93)(H4,89,90,94)/t44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 900n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Displacement of THC-ketone from human ERalpha LBD (304 to 554 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence assay


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50466084
PNG
(CHEMBL3099433)
Show SMILES OC[C@H]1CCC[C@H](CC1)c1ccc(O)cc1
Show InChI InChI=1S/C14H20O2/c15-10-11-2-1-3-12(5-4-11)13-6-8-14(16)9-7-13/h6-9,11-12,15-16H,1-5,10H2/t11-,12+/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a>1.00E+3n/an/an/an/an/a



Marquette University

Curated by ChEMBL


Assay Description
Displacement of FITC-estradiol from human ERalpha by fluorescence polarization assay


Bioorg Med Chem 22: 303-10 (2014)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462978
PNG
(CHEMBL4243051)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 2.50E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462978
PNG
(CHEMBL4243051)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C62H105N21O16/c1-10-34(8)50(83-54(92)38(14-11-12-18-63)74-58(96)44(73-35(9)85)23-36-26-68-29-71-36)61(99)81-43(22-33(6)7)57(95)79-45(24-37-27-69-30-72-37)59(97)75-39(15-13-19-70-62(66)67)52(90)77-42(21-32(4)5)56(94)78-41(20-31(2)3)55(93)76-40(16-17-48(64)86)53(91)80-46(25-49(87)88)60(98)82-47(28-84)51(65)89/h26-27,29-34,38-47,50,84H,10-25,28,63H2,1-9H3,(H2,64,86)(H2,65,89)(H,68,71)(H,69,72)(H,73,85)(H,74,96)(H,75,97)(H,76,93)(H,77,90)(H,78,94)(H,79,95)(H,80,91)(H,81,99)(H,82,98)(H,83,92)(H,87,88)(H4,66,67,70)/t34-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,50-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 2.60E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal His6-tagged ERalpha LBD (unknown origin) (299 to 554 residues) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462977
PNG
(CHEMBL4247980)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C(C)C)C(N)=O
Show InChI InChI=1/C82H137N23O21/c1-14-47(10)65(102-68(114)51(23-19-22-30-83)92-72(118)57(91-48(11)109)34-49-36-87-41-89-49)78(124)98-56(33-45(6)7)71(117)97-58(35-50-37-88-42-90-50)73(119)93-52(24-26-62(84)110)67(113)95-55(32-44(4)5)70(116)96-54(31-43(2)3)69(115)94-53(25-27-63(85)111)76(122)104-81(12)28-20-17-15-16-18-21-29-82(13,80(126)103-64(46(8)9)66(86)112)105-77(123)61(40-108)100-74(120)59(38-106)99-75(121)60(39-107)101-79(81)125/h15-16,36-37,41-47,51-61,64-65,106-108H,14,17-35,38-40,83H2,1-13H3,(H2,84,110)(H2,85,111)(H2,86,112)(H,87,89)(H,88,90)(H,91,109)(H,92,118)(H,93,119)(H,94,115)(H,95,113)(H,96,116)(H,97,117)(H,98,124)(H,99,121)(H,100,120)(H,101,125)(H,102,114)(H,103,126)(H,104,122)(H,105,123)/b16-15-/t47-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-,81-,82-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 4.00E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462982
PNG
(CHEMBL4244200)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@]1(C)CCC\C=C/CCC[C@](C)(NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C86H147N23O23/c1-12-50(8)69(107-75(123)54(26-18-23-37-88)106-84(132)86(11)35-21-16-14-13-15-20-34-85(10,108-51(9)111)83(131)105-53(25-17-22-36-87)71(119)96-58(30-33-67(114)115)72(120)95-55(81(129)109-86)27-19-24-38-89)82(130)103-61(41-49(6)7)78(126)101-62(42-52-44-93-46-94-52)79(127)98-56(28-31-65(90)112)73(121)99-60(40-48(4)5)77(125)100-59(39-47(2)3)76(124)97-57(29-32-66(91)113)74(122)102-63(43-68(116)117)80(128)104-64(45-110)70(92)118/h13-14,44,46-50,53-64,69,110H,12,15-43,45,87-89H2,1-11H3,(H2,90,112)(H2,91,113)(H2,92,118)(H,93,94)(H,95,120)(H,96,119)(H,97,124)(H,98,127)(H,99,121)(H,100,125)(H,101,126)(H,102,122)(H,103,130)(H,104,128)(H,105,131)(H,106,132)(H,107,123)(H,108,111)(H,109,129)(H,114,115)(H,116,117)/b14-13-/t50-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,85-,86-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a 8.00E+3n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462988
PNG
(CHEMBL4240553)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@]1(C)CCC\C=C/CCC[C@](C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(N)=O
Show InChI InChI=1/C66H110N18O14/c1-12-40(8)53(82-55(89)44(21-17-20-26-67)75-59(93)49(74-41(9)86)30-42-32-70-35-72-42)62(96)79-47(28-38(4)5)57(91)78-50(31-43-33-71-36-73-43)61(95)84-65(10)24-18-15-13-14-16-19-25-66(11,64(98)81-51(34-85)54(69)88)83-60(94)45(22-23-52(68)87)76-56(90)46(27-37(2)3)77-58(92)48(29-39(6)7)80-63(65)97/h13-14,32-33,35-40,44-51,53,85H,12,15-31,34,67H2,1-11H3,(H2,68,87)(H2,69,88)(H,70,72)(H,71,73)(H,74,86)(H,75,93)(H,76,90)(H,77,92)(H,78,91)(H,79,96)(H,80,97)(H,81,98)(H,82,89)(H,83,94)(H,84,95)/b14-13-/t40-,44-,45-,46-,47-,48-,49-,50-,51-,53-,65-,66-/s2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
n/an/an/a>1.50E+4n/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Binding affinity to recombinant human ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) by surface plasmon resonance method


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM19441
PNG
(2-(4-hydroxyphenyl)-3-({4-[2-(piperidin-1-yl)ethox...)
Show SMILES Oc1ccc(cc1)-c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.0300n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Estrogen receptor


(Homo sapiens (Human))
BDBM20608
PNG
(4-Hydroxytamoxifen | 4-Hydroxytamoxifen (9) | 4-[(...)
Show SMILES CC\C(=C(/c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
Show InChI InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
Purchase

CHEBI
CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.0400n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol


J Med Chem 48: 5989-6003 (2005)


Article DOI: 10.1021/jm050226i
BindingDB Entry DOI: 10.7270/Q2B857P7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50462974
PNG
(CHEMBL4240100)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@@H](N)CCCNC(N)=N
Show InChI InChI=1S/C48H89N17O10S2/c1-10-26(6)36-45(75)61-31(20-25(4)5)41(71)64-33(22-76-77-23-34(44(74)65-36)63-38(68)27(49)13-11-17-56-46(52)53)43(73)59-29(14-12-18-57-47(54)55)39(69)62-32(21-48(7,8)9)42(72)60-30(19-24(2)3)40(70)58-28(37(51)67)15-16-35(50)66/h24-34,36H,10-23,49H2,1-9H3,(H2,50,66)(H2,51,67)(H,58,70)(H,59,73)(H,60,72)(H,61,75)(H,62,69)(H,63,68)(H,64,71)(H,65,74)(H4,52,53,56)(H4,54,55,57)/t26-,27-,28-,29-,30-,31-,32-,33+,34+,36-/m0/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
UniChem
PubMed
0.0700n/an/an/an/an/an/an/an/a



Peking University Shenzhen Graduate School

Curated by ChEMBL


Assay Description
Antagonist activity at full length recombinant human ERalpha expressed in baculovirus expression system assessed as inhibition of estradiol-induced E...


Bioorg Med Chem Lett 28: 2827-2836 (2018)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50212159
PNG
(2-(4-isopropylphenyl)-3-(4-(2-(piperidin-1-yl)etho...)
Show SMILES CC(C)c1ccc(cc1)-c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CCCCC2)cc1
Show InChI InChI=1S/C30H33NO3S/c1-21(2)22-6-8-23(9-7-22)30-29(27-15-10-24(32)20-28(27)35-30)34-26-13-11-25(12-14-26)33-19-18-31-16-4-3-5-17-31/h6-15,20-21,32H,3-5,16-19H2,1-2H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0910n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from human recombinant ERalpha


Bioorg Med Chem Lett 17: 3544-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.04.044
BindingDB Entry DOI: 10.7270/Q2ZS2W6F
More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (Human))
BDBM50076331
PNG
(1-(hydroxymethyl)-12-(4-hydroxyphenyl)-1,12-dicarb...)
Show SMILES C[B]1234[B]567[B]89%10[B]%11%12%13[B]%14%15%16[B]15([B]2%141[B]%11%152=[C]311(CO)[B]8%122[B]4691)[C]7%10%13%16c1ccc(O)cc1
Show InChI InChI=1S/C10H11B10O2/c1-20-9(6-21)11-12(9)13(11)10(7-2-4-8(22)5-3-7)14(11,13)16(9,11,20)18(10,14,20)19(10,20)15(10,12,13)17(9,12,19)20/h2-5,21-22H,6H2,1H3
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC sid
UniChem

Similars

Article
PubMed
0.100n/an/an/an/an/an/an/an/a



University of Tokyo

Curated by ChEMBL


Assay Description
In vitro inhibition of [6,7-3H]-17beta-estradiol binding to human estrogen receptor alpha


J Med Chem 42: 1501-4 (1999)


Article DOI: 10.1021/jm9900725
BindingDB Entry DOI: 10.7270/Q2H1316V
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238727
PNG
(CHEMBL4065838)
Show SMILES OCCN(CCO)C(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1
Show InChI InChI=1S/C30H35NO4/c32-13-11-31(12-14-33)28(35)10-3-20-1-4-23(5-2-20)29(24-6-8-27(34)9-7-24)30-25-16-21-15-22(18-25)19-26(30)17-21/h1-10,21-22,25-26,32-34H,11-19H2/b10-3+,30-29-
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.130n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]estradiol from full-length human ERalpha receptor by scintillation counting


J Med Chem 60: 6321-6336 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00585
BindingDB Entry DOI: 10.7270/Q2RB76V7
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 6804 total )  |  Next  |  Last  >>
Jump to: