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BDBM50280053 7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-fg]quinoline-9-carboxylic acid ((2R,5S,10bS)-10b-hydroxy-5-isobutyl-2-isopropyl-3,6-dioxo-octahydro-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl)-amide::CHEMBL18329::DHC::DIHYDROERGOCRYPTINE

SMILES: CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)C2CCCN2C1=O)C(C)C

InChI Key: InChIKey=PBUNVLRHZGSROC-ACVFXLHMSA-N

Data: 4 KI

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 4 hits for monomerid = 50280053   
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
HTR6


(MOUSE)
BDBM50280053
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)C2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20?,22?,24?,25-,26?,31+,32-/m0/s1
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100n/an/an/an/an/an/an/an/a



CNRS

Curated by PDSP Ki Database




Mol Pharmacol 44: 229-36 (1993)


Article DOI: 10.1016/j.chembiol.2014.04.010
BindingDB Entry DOI: 10.7270/Q2KH0KTV
More data for this
Ligand-Target Pair
HTR6


(RAT)
BDBM50280053
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)C2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20?,22?,24?,25-,26?,31+,32-/m0/s1
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161n/an/an/an/an/an/an/an/a



National Institute of Neurological Disorders and Stroke

Curated by PDSP Ki Database




Mol Pharmacol 43: 320-7 (1993)


BindingDB Entry DOI: 10.7270/Q2ST7NCG
More data for this
Ligand-Target Pair
HTR6


(RAT)
BDBM50280053
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)C2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20?,22?,24?,25-,26?,31+,32-/m0/s1
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162n/an/an/an/an/an/an/an/a



University of Alberta

Curated by PDSP Ki Database




Neuropharmacology 33: 275-317 (1994)


Article DOI: 10.1016/0028-3908(94)90059-0
BindingDB Entry DOI: 10.7270/Q2M043X2
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50280053
PNG
(7-Methyl-4,6,6a,7,8,9,10,10a-octahydro-indolo[4,3-...)
Show SMILES CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)C3CC4C(Cc5c[nH]c6cccc4c56)N(C)C3)(O[C@@]2(O)C2CCCN2C1=O)C(C)C
Show InChI InChI=1S/C32H43N5O5/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/h6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38)/t20?,22?,24?,25-,26?,31+,32-/m0/s1
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310n/an/an/an/an/an/an/an/a



U. 109

Curated by PDSP Ki Database




Proc Natl Acad Sci U S A 90: 8547-51 (1993)


Article DOI: 10.1073/pnas.90.18.8547
BindingDB Entry DOI: 10.7270/Q29Z93D3
More data for this
Ligand-Target Pair