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BDBM50238740 CHEMBL4078577

SMILES: OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1

InChI Key:

Data: 1 KI  4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50238740   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
0.430n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




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
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




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
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.530n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




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
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




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
Baculoviral IAP repeat-containing protein 2/Estrogen receptor


(Homo sapiens (Human))
BDBM50238740
PNG
(CHEMBL4078577)
Show SMILES OCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(3.37,-11.66,;4.7,-12.43,;6.04,-11.67,;7.37,-12.44,;8.7,-11.68,;10.03,-12.45,;10.03,-13.99,;11.37,-11.68,;12.71,-12.46,;14.04,-11.69,;14.04,-10.14,;15.37,-9.37,;16.71,-10.14,;16.71,-11.69,;15.38,-12.46,;18.04,-9.36,;19.38,-10.13,;19.38,-11.62,;18.19,-12.89,;19.68,-12.47,;21.09,-13.03,;22.1,-11.75,;20.7,-12.1,;22.12,-10.23,;20.71,-9.65,;19.68,-10.88,;18.03,-7.82,;19.37,-7.05,;19.36,-5.52,;18.02,-4.75,;18.02,-3.21,;16.69,-5.53,;16.7,-7.07,)|
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL




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