BI2

3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

Created:	2003-12-16
Last modified:	2011-06-04

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1 entries where BI2 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	1
Bond Count	64
Aromatic Bond Count	20

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Chemical Component Summary
Name	3-(1H-INDOL-3-YL)-4-(1-{2-[(2S)-1-METHYLPYRROLIDINYL]ETHYL}-1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Systematic Name (OpenEye OEToolkits)	3-(1H-indol-3-yl)-4-[1-[2-[(1R,2R)-1-methylpyrrolidin-2-yl]ethyl]indol-3-yl]pyrrole-2,5-dione
Formula	C₂₇ H₂₆ N₄ O₂
Molecular Weight	438.521
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C3C(c2c1ccccc1nc2)=C(C(=O)N3)c4c6ccccc6n(c4)CCC5N(C)CCC5
SMILES	CACTVS	3.341	CN1CCC[CH]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
SMILES	OpenEye OEToolkits	1.5.0	CN1CCCC1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
Canonical SMILES	CACTVS	3.341	CN1CCC[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5c[nH]c6ccccc56
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[N@@]1CCC[C@@H]1CCn2cc(c3c2cccc3)C4=C(C(=O)NC4=O)c5c[nH]c6c5cccc6
InChI	InChI	1.03	InChI=1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m1/s1
InChIKey	InChI	1.03	LBFDERUQORUFIN-QGZVFWFLSA-N

Drug Info: DrugBank

DrugBank ID	DB07456
Name	3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione
Groups	experimental
Synonyms	3-(1H-indol-3-yl)-4-(1-{2-[(2S)-1-methylpyrrolidinyl]ethyl}-1H-indol-3-yl)-1H-pyrrole-2,5-dione

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
3-phosphoinositide-dependent protein kinase 1	MARTTSQLYDAVPIQSSVVLCSCPSPSMVRTQTESSTPPGIPGGSRQGPA...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682