BI3

3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE

Created:	2003-12-16
Last modified:	2020-06-05

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1 entries where BI3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	20

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Chemical Component Summary
Name	3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Synonyms	INHIBITOR OF 3-PHOSPHOINOSITIDE DEPENDENT PROTEIN KINASE-1
Systematic Name (OpenEye OEToolkits)	3-[1-(3-aminopropyl)indol-3-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
Formula	C₂₃ H₂₀ N₄ O₂
Molecular Weight	384.431
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C5C(c2c1ccccc1nc2)=C(c4c3ccccc3n(c4)CCCN)C(=O)N5
SMILES	CACTVS	3.341	NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
Canonical SMILES	CACTVS	3.341	NCCCn1cc(c2ccccc12)C3=C(C(=O)NC3=O)c4c[nH]c5ccccc45
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)c(c[nH]2)C3=C(C(=O)NC3=O)c4cn(c5c4cccc5)CCCN
InChI	InChI	1.03	InChI=1S/C23H20N4O2/c24-10-5-11-27-13-17(15-7-2-4-9-19(15)27)21-20(22(28)26-23(21)29)16-12-25-18-8-3-1-6-14(16)18/h1-4,6-9,12-13,25H,5,10-11,24H2,(H,26,28,29)
InChIKey	InChI	1.03	APYXQTXFRIDSGE-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB07457
Name	3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(1H-INDOL-3-YL)-1H-PYRROLE-2,5-DIONE
Groups	experimental
Synonyms	3-[1-(3-AMINOPROPYL)-1H-INDOL-3-YL]-4-(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