Molecule

4-Guanidinobutanoic acid

AlkaPlorer ID: AK007757

Synonym: 4-[(Aminoiminomethyl)amino]butanoic acid, GGBA

IUPAC Name: 4-(diaminomethylideneamino)butanoate

Structure

SMILES: NC(N)=NCCCC(=O)[O-]

InChI: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)/p-1

InChIKey: TUHVEAJXIMEOSA-UHFFFAOYSA-M

Reference

Composition of Herba Pogostemonis Water Extract and Protection of Infected Mice against Salmonella Typhimurium-Induced Liver Damage and Mortality by Stimulation of Innate Immune Cells

PubChem CID: 23104037

CAS: 463-00-3

LOTUS: LTS0236153

SuperNatural Ⅲ: SN0360219

NPASS: NPC318381

COCONUT: CNP0333230

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Lunaria annua	Lunaria	Brassicaceae	Brassicales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Anthopleura japonica	Anthopleura	Actiniidae	Actiniaria	Anthozoa	Cnidaria	Metazoa	Eukaryota
Schizosaccharomyces pombe	Schizosaccharomyces	Schizosaccharomycetaceae	Schizosaccharomycetales	Schizosaccharomycetes	Ascomycota	Fungi	Eukaryota
None	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Citrus	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 144.154

TPSA？: 104.53

MolLogP？: -2.210099999999999

Number of H-Donors: 2

Number of H-Acceptors: 3

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	786-0	GI50	100000.0	nM	None
Homo sapiens	A498	GI50	100000.0	nM	None
Homo sapiens	A549	GI50	100000.0	nM	None
Homo sapiens	ACHN	GI50	100000.0	nM	None
Homo sapiens	BT-549	GI50	100000.0	nM	None
Homo sapiens	CAKI-1	GI50	100000.0	nM	None
Homo sapiens	CCRF-CEM	GI50	100000.0	nM	None
Homo sapiens	COLO 205	GI50	100000.0	nM	None
Homo sapiens	Cytochrome P450 1A2	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C19	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2C9	AC50	nan	None	None
Homo sapiens	Cytochrome P450 2D6	AC50	nan	None	None
Homo sapiens	Cytochrome P450 3A4	AC50	nan	None	None
Homo sapiens	DU-145	GI50	100000.0	nM	None
Homo sapiens	EKVX	GI50	100000.0	nM	None
Homo sapiens	HCT-116	GI50	100000.0	nM	None
Homo sapiens	HCT-15	GI50	100000.0	nM	None
Homo sapiens	HL-60	GI50	100000.0	nM	None
Homo sapiens	HOP-62	GI50	100000.0	nM	None
Homo sapiens	HOP-92	GI50	100000.0	nM	None
Homo sapiens	Hs-578T	GI50	100000.0	nM	None
Homo sapiens	HT-29	GI50	100000.0	nM	None
Homo sapiens	IGROV-1	GI50	100000.0	nM	None
Homo sapiens	K562	GI50	100000.0	nM	None
Homo sapiens	KM12	GI50	100000.0	nM	None
Homo sapiens	LOX IMVI	GI50	100000.0	nM	None
Homo sapiens	M14	GI50	100000.0	nM	None
Homo sapiens	Malme-3M	GI50	100000.0	nM	None
Homo sapiens	MCF7	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-231	GI50	100000.0	nM	None
Homo sapiens	MDA-MB-435	GI50	100000.0	nM	None
Homo sapiens	MDA-N	GI50	100000.0	nM	None
Homo sapiens	MOLT-4	GI50	100000.0	nM	None
Homo sapiens	NCI/ADR-RES	GI50	100000.0	nM	None
Homo sapiens	NCI-H226	GI50	100000.0	nM	None
Homo sapiens	NCI-H23	GI50	100000.0	nM	None
Homo sapiens	NCI-H322M	GI50	100000.0	nM	None
Homo sapiens	NCI-H460	GI50	100000.0	nM	None
Homo sapiens	NCI-H522	GI50	100000.0	nM	None
Homo sapiens	OVCAR-3	GI50	100000.0	nM	None
Homo sapiens	OVCAR-4	GI50	100000.0	nM	None
Homo sapiens	OVCAR-5	GI50	100000.0	nM	None
Homo sapiens	OVCAR-8	GI50	100000.0	nM	None
Homo sapiens	PC-3	GI50	100000.0	nM	None
Homo sapiens	RPMI-8226	GI50	100000.0	nM	None
Homo sapiens	RXF 393	GI50	100000.0	nM	None
Homo sapiens	SF-268	GI50	100000.0	nM	None
Homo sapiens	SF-295	GI50	100000.0	nM	None
Homo sapiens	SF-539	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-2	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-28	GI50	100000.0	nM	None
Homo sapiens	SK-MEL-5	GI50	100000.0	nM	None
Homo sapiens	SK-OV-3	GI50	100000.0	nM	None
Homo sapiens	SN12C	GI50	100000.0	nM	None
Homo sapiens	SNB-19	GI50	100000.0	nM	None
Homo sapiens	SNB-75	GI50	100000.0	nM	None
Homo sapiens	SR	GI50	100000.0	nM	None
Homo sapiens	SW-620	GI50	100000.0	nM	None
Homo sapiens	T47D	GI50	100000.0	nM	None
Homo sapiens	TK-10	GI50	100000.0	nM	None
Homo sapiens	Tryptase beta-1	Inhibition	8.92	%	10.1016/j.bmcl.2005.01.048
Homo sapiens	U-251	GI50	100000.0	nM	None
Homo sapiens	UACC-62	GI50	100000.0	nM	None
Homo sapiens	UO-31	GI50	100000.0	nM	None
None	Unchecked	MISS T/C	0.8	None	10.1021/jm000095f

Metabolism Information

AKRT ID	Reaction	Reaction Link ID
AKRT015870	N=C(N)NCCCC(=O)O>>N=C(N)NCCCC(=O)[CoA]	RXN-23385
AKRT015871	N=C(N)NCCCC(=O)O>>N=C(NCCCC(=O)O)NP(=O)(O)O	enzymemap_47797
AKRT015872	N=C(N)NCCCC(=O)O>>NC(N)=O	GUANIDINOBUTYRASE-RXN
AKRT015873	N=C(N)NCCCC(=O)O>>NC(N)=O.NCCCC(=O)O	None
AKRT015874	N=C(N)NCCCC(=O)O>>NCCCC(=O)O	GUANIDINOBUTYRASE-RXN
AKRT015875	N=C(N)NCCCC(N)=O>>N=C(N)NCCCC(=O)O	GUANIDINOBUTANAMIDE-NH3-RXN
AKRT015882	N=C(N)NCCCC=O>>N=C(N)NCCCC(=O)O	RXN-15646
AKRT016032	N=C(N)NCCC[C@H](N)C(=O)O.NCCCC(=O)O>>N=C(N)NCCCC(=O)O	R01989
AKRT017448	NC(N)=O.NCCCC(=O)O>>N=C(N)NCCCC(=O)O	R01990
AKRT017868	NCCCC(=O)O.N=C(N)NCCC[C@H](N)C(=O)O>>N=C(N)NCCCC(=O)O	enzymemap_28155