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BDBM50240412 3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexenylamino]heptylamino}-1-cyclohexenyl)-1H-5-indolecarboxamide::CHEMBL22744

SMILES: NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1

InChI Key: InChIKey=LXWHNYYETIMYQL-UHFFFAOYSA-N

Data: 7 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 50240412   
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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 1.80n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1A receptor


J Med Chem 51: 3609-16 (2008)


Article DOI: 10.1021/jm7011722
BindingDB Entry DOI: 10.7270/Q26T0MDK
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 99n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Binding affinity to 5HT1E receptor


J Med Chem 51: 3609-16 (2008)


Article DOI: 10.1021/jm7011722
BindingDB Entry DOI: 10.7270/Q26T0MDK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 0.0500n/an/an/an/an/an/a



Theravance, Inc.

Curated by ChEMBL


Assay Description
Displacement of [3H]5-hydroxytryptamine from human cloned 5HT1D receptor expressed in CHOK1 cells by liquid scintillation counting


J Med Chem 51: 3609-16 (2008)


Article DOI: 10.1021/jm7011722
BindingDB Entry DOI: 10.7270/Q26T0MDK
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1D


(Homo sapiens (Human))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 0.0500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1D receptor subtype


Bioorg Med Chem Lett 5: 123-126 (1995)


Article DOI: 10.1016/0960-894X(94)00470-Z
BindingDB Entry DOI: 10.7270/Q2KP824F
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Rattus norvegicus (rat))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 17.7n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit Serotonin transporter


Bioorg Med Chem Lett 5: 123-126 (1995)


Article DOI: 10.1016/0960-894X(94)00470-Z
BindingDB Entry DOI: 10.7270/Q2KP824F
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Rattus norvegicus (rat))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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n/an/a 1.83n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1A receptor receptor subtype


Bioorg Med Chem Lett 5: 123-126 (1995)


Article DOI: 10.1016/0960-894X(94)00470-Z
BindingDB Entry DOI: 10.7270/Q2KP824F
More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM50240412
PNG
(3-(4-{7-[4-(5-carbamoyl-1H-3-indolyl)-3-cyclohexen...)
Show SMILES NC(=O)c1ccc2[nH]cc(C3=CCC(CC3)NCCCCCCCNC3CCC(=CC3)c3c[nH]c4ccc(cc34)C(N)=O)c2c1
Show InChI InChI=1S/C37H46N6O2/c38-36(44)26-10-16-34-30(20-26)32(22-42-34)24-6-12-28(13-7-24)40-18-4-2-1-3-5-19-41-29-14-8-25(9-15-29)33-23-43-35-17-11-27(37(39)45)21-31(33)35/h6,8,10-11,16-17,20-23,28-29,40-43H,1-5,7,9,12-15,18-19H2,(H2,38,44)(H2,39,45)
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TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype


Bioorg Med Chem Lett 5: 123-126 (1995)


Article DOI: 10.1016/0960-894X(94)00470-Z
BindingDB Entry DOI: 10.7270/Q2KP824F
More data for this
Ligand-Target Pair