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name Structure Reference Source Properties Activities Metabolism

Hgb-Pm-S4-P1-P3

AlkaPlorer ID: AK417492

Synonym: None

IUPAC Name: (2S)-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]butanedioic acid

Structure

SMILES: N=C(N)NCCC[C@H](N)C(O)=NCC(O)=N[C@@H](CC(=O)O)C(=O)O

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InChI: InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1

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InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Bitis arietans Bitis Viperidae Squamata Lepidosauria Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 346.3440000000001

TPSA？: 227.7

MolLogP？: -1.582129999999995

Number of H-Donors: 8

Number of H-Acceptors: 6

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens DNA polymerase kappa Potency 18887.6 nM None
Homo sapiens Homo sapiens IC50 87000.0 nM 10.1016/0960-894X(96)00476-3
Homo sapiens Integrin alpha-5/beta-1 IC50 830000.0 nM 10.1021/jm5004478
Homo sapiens Integrin alpha-IIb/beta-3 IC50 76.0 nM 10.1016/0960-894X(96)00476-3
Homo sapiens Integrin alpha-IIb/beta-3 IC50 1400.0 nM 10.1016/0960-894X(96)00476-3
Homo sapiens Integrin alpha-IIb/beta-3 IC50 4000.0 nM 10.1016/0960-894X(96)00476-3
Homo sapiens Integrin alpha-IIb/beta-3 IC50 10000.0 nM 10.1016/s0960-894x(01)00687-4
Homo sapiens Integrin alpha-IIb/beta-3 IC50 10000.0 nM 10.1021/jm030146j
Homo sapiens Integrin alpha-IIb/beta-3 IC50 130000.0 nM 10.1021/jm5004478
Homo sapiens Integrin alpha-IIb/beta-3 IC50 1000000.0 nM 10.1021/jm0109154
Homo sapiens Integrin alpha-V/beta-3 IC50 10000.0 nM 10.1016/s0960-894x(01)00687-4
Homo sapiens Integrin alpha-V/beta-3 IC50 10000.0 nM 10.1021/jm030146j
Homo sapiens Integrin alpha-V/beta-3 IC50 12000.0 nM 10.1021/jm5004478
Homo sapiens Integrin alpha-V/beta-3 Inhibition nan % 10.1021/jm5004478
Homo sapiens Integrin alpha-V/beta-5 IC50 38000.0 nM 10.1021/jm5004478
None NON-PROTEIN TARGET IC50 319000.0 nM 10.1016/j.bmc.2014.09.056
None Unchecked IC50 510.0 nM 10.1016/0960-894X(96)00476-3
None Unchecked Ratio IC50 11.0 None 10.1021/jm5004478

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT014922 Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)ccc12>>N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O enzymemap_72140
AKRT015973 N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O>>N=C(N)NCCC[C@H](N)C(=O)O enzymemap_64763
AKRT015974 N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O>>NCC(=O)N[C@@H](CC(=O)O)C(=O)O enzymemap_64763