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BDBM50855 ALPHA-ERGOCRYPTINE::MLS000069839::SMR000058703::cid_6852403

SMILES: CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C

InChI Key: InChIKey=YDOTUXAWKBPQJW-ISVRSENOSA-N

Data: 6 KI  1 IC50  1 EC50

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 8 hits for monomerid = 50855   
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
D(2) dopamine receptor


(BOVINE)
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 800-12 (1976)


BindingDB Entry DOI: 10.7270/Q22B8WH6
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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8n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Life Sci 19: 69-76 (1976)


Article DOI: 10.1016/0024-3205(76)90375-1
BindingDB Entry DOI: 10.7270/Q23B5XNK
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Rattus norvegicus (Rat))
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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9n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 13: 454-73 (1977)


BindingDB Entry DOI: 10.7270/Q2TT4PFZ
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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9.5n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Life Sci 19: 69-76 (1976)


Article DOI: 10.1016/0024-3205(76)90375-1
BindingDB Entry DOI: 10.7270/Q23B5XNK
More data for this
Ligand-Target Pair
DRD1


(BOVINE)
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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69n/an/an/an/an/an/an/an/a



TBA

Curated by PDSP Ki Database




Mol Pharmacol 12: 800-12 (1976)


BindingDB Entry DOI: 10.7270/Q22B8WH6
More data for this
Ligand-Target Pair
BZLF2


(Human herpesvirus 4 type 2)
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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n/an/a 6.22E+3n/an/an/an/an/an/a



Emory University Molecular Libraries Screening Center

Curated by PubChem BioAssay


Assay Description
NIH Molecular Libraries Screening Centers Network [MLSCN] Emory Chemical Biology Discovery Center in MLSCN Assay provider: Theodore Jardetzky; Northw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2057DCW
More data for this
Ligand-Target Pair
LANA


(Human herpesvirus 8)
BDBM50855
PNG
(ALPHA-ERGOCRYPTINE | MLS000069839 | SMR000058703 |...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)C4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)C2CCCN2C1=O)C(C)C |c:27|
Show InChI InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24?,25+,26?,31-,32+/m1/s1
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n/an/an/an/a>7.50E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Primary Collaborators: Kenneth Kaye,Brigham & Womens,Boston MA,kkaye@rics.bwh.harvard.edu,617-525-4256 Chantal Beauchemin,Brigham & Womens,Boston MA,...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2HH6HHN
More data for this
Ligand-Target Pair