BAI

(5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE

Created: 1999-08-02
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count0
Bond Count39
Aromatic Bond Count20
2D diagram of BAI
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Chemical Component Summary

Name(5-AMIDINO-2-BENZIMIDAZOLYL)(2-BENZIMIDAZOLYL)METHANE
SynonymsHEMI-BABIM
Systematic Name (OpenEye OEToolkits)2-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-5-carboximidamide
FormulaC16 H14 N6
Molecular Weight290.323
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04[N@H]=C(c4ccc1c(nc(n1)Cc2nc3ccccc3n2)c4)N
SMILESCACTVS3.341NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N
Canonical SMILESCACTVS3.341 NC(=N)c1ccc2[nH]c(Cc3[nH]c4ccccc4n3)nc2c1
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc2c(c1)[nH]c(n2)Cc3[nH]c4ccc(cc4n3)C(=N)N
InChIInChI1.03 InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)
InChIKeyInChI1.03 KKJYVDXDZURHMA-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB01767 
NameHemi-Babim
Groups experimental
SynonymsHemi-Babim

Drug Targets

NameTarget SequencePharmacological ActionActions
Trypsin-1MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...unknown
ProthrombinMAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEE...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

Related Resource References

Resource NameReference
Pharos CHEMBL46148
PubChem 1282
ChEMBL CHEMBL46148