Basic information about inhibitors

IPAD-DB ID	C00747
Name	Bleomycin（BLE)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 5 H 8 4 N 1 7 O 2 1 S 3 +
Molecular Weight	1415.6 g/mol
IUPAC Name	3-[[2-[2-[2-[[(2S, 3R)-2-[[(2S, 3S, 4R)-4-[[(2S, 3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2, 3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[3-[4-carbamoyloxy-3, 5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4, 5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1, 3-thiazol-4-yl]-1, 3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
InChI	InChI=1S/C55H83N17O21S3/c1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(26-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)88)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-10-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6/h14, 17-19, 21-25, 29-30, 34-43, 53-54, 64, 73-75, 77-81H, 7-13, 15-16, 56H2, 1-6H3, (H13-, 57, 58, 59, 60, 61, 62, 63, 65, 66, 69, 70, 71, 72, 76, 82, 83, 84, 85, 86, 87, 88)/p+1/t21-, 22+, 23+, 24-, 25-, 29?, 30?, 34-, 35-, 36-, 37?, 38?, 39?, 40?, 41-, 42?, 43?, 53?, 54?/m0/s1
InChIKey	OYVAGSVQBOHSSS-WXFSZRTFSA-O
Canonical SMILES	CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O
PubChem CID	5360373
DrugBank Accession Number	DB00290
CAS Registry Number	11056-06-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) BLM binds to the β-sheet region considered a hotspot for amyloid fibrils of A band hIAPP, (2)BLM was also found to be involved in β-sheet destabilization and, ultimately, in its reduction, (3)BLM inhibits the aggregation and fibrillization of both Aβ and hIAPP, (4)BLM modified the secondary structures and morphologies of Aβ and hIAPP aggregates,
Research Models	Replica exchange molecular dynamics simulations,
Main Source	From Streptomyces verticillus
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	1415.55
Hac(Computed by SwissADME)	96
Volume(Computed by ADMETlab 2.0)	1292.062
Density(Computed by ADMETlab 2.0)	1.095
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	41
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	42
Flexibility(Computed by ADMETlab 2.0)	0.976
Stero Centers(Computed by ADMETlab 2.0)	19
LogS(Computed by ADMETlab 2.0)	-1.56
LogD(Computed by ADMETlab 2.0)	-1.724

ADMET properties

logP(Computed by ADMETlab 2.0)	-4.984
TPSA(Computed by SwissADME)	708.85
Hbond Acceptor(Computed by SwissADME)	28
Hbond Donor(Computed by SwissADME)	20
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-20.25

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	6
Bioavailability Score(Computed by SwissADME)	0.17