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BDBM50198305 1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-11-sulfo-1,4:5,8-dimethanotriphenylene-10-carboxylic acid::1,4,5,6,7,16,17,18,19,19,20,20-dodecachloro-12-sulfohexacyclo[14.2.1.1^{4,7}.0^{2,15}.0^{3,8}.0^{9,14}]icosa-5,9(14),10,12,17-pentaene-11-carboxylic acid::CHEMBL401844::NSC-270718

InChI string: InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)

SMILES: OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl

InChI Key: InChIKey=QCIIYEDWVXHYTF-UHFFFAOYSA-N

Data: 3 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50198305   
Target
(Institution)
LigandTarget
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
Kinesin-like protein 1


(Homo sapiens)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
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n/an/a 2.20E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)

More data for this
Ligand-Target Pair
Adenylate cyclase type 10


(Homo sapiens)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of human recombinant soluble adenylyl cyclase


J Med Chem 51: 4456-64 (2008)

More data for this
Ligand-Target Pair
Adenylate cyclase


(Spirulina platensis)
BDBM50198305
PNG
(1,2,3,4,5,6,7,8,13,13,14,14-dodecachloro-1,4,4a,4b...)
Show SMILES OC(=O)c1cc2C3C(C4C(c2cc1S(O)(=O)=O)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl
Show InChI InChI=1S/C21H8Cl12O5S/c22-11-13(24)18(28)9-7(16(11,26)20(18,30)31)3-1-5(15(34)35)6(39(36,37)38)2-4(3)8-10(9)19(29)14(25)12(23)17(8,27)21(19,32)33/h1-2,7-10H,(H,34,35)(H,36,37,38)
PDB
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PC cid
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Ruhr-University Bochum

Curated by ChEMBL


Assay Description
Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAMP immunogenic assay


J Med Chem 51: 4456-64 (2008)

More data for this
Ligand-Target Pair