Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME) | INTEDE

General Information of Drug (ID: DR2683)
Drug Name	PR-39
Synonyms	PR 39; PR-39; 139637-11-9; PR-39 proline-arginine-rich peptide; PR39 proline-arginine-rich peptide; DTXSID90161139; JTJJGVCUEGCBHL-IWDHFESKSA-N
Indication	Ulcerative colitis [ICD11: DD71]				Investigative	[1]
Structure
Structure	3D MOL is unavailable			2D MOL
Pharmaceutical Properties	Molecular Weight		4721	Topological Polar Surface Area		1640
	Heavy Atom Count		339	Rotatable Bond Count		126
	Hydrogen Bond Donor Count		52	Hydrogen Bond Acceptor Count		52
Cross-matching ID	PubChem CID 16198954 CAS Number 139637-11-9 Formula C229H345N69O41 Canonical SMILES CCC(C)C(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CCCNC(=N)N)C(=O)NC(CC6=CC=CC=C6)C(=O)N7CCCC7C(=O)N8CCCC8C(=O)NC(CCCNC(=N)N)C(=O)NC(CC9=CC=CC=C9)C(=O)N1CCCC1C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CC1=CC=CC=C1)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N InChI 1S/C229H345N69O41/c1-7-135(6)181(218(337)297-122-50-89-178(297)216(335)283-108-33-72-161(283)190(309)261-132-180(300)262-157(128-137-54-15-9-16-55-137)206(325)293-118-46-84-173(293)212(331)284-109-37-77-166(284)192(311)265-146(65-26-98-254-223(237)238)185(304)276-158(129-138-56-17-10-18-57-138)207(326)294-119-47-85-174(294)213(332)286-111-39-78-167(286)193(312)266-147(66-27-99-255-224(239)240)186(305)277-160(131-140-60-21-12-22-61-140)209(328)298-123-51-90-179(298)219(338)339)279-187(306)148(67-28-100-256-225(241)242)267-194(313)168-79-40-112-287(168)211(330)172-83-45-117-292(172)205(324)156(125-134(4)5)274-184(303)145(64-25-97-253-222(235)236)264-191(310)165-76-38-110-285(165)214(333)175-86-48-120-295(175)208(327)159(130-139-58-19-11-20-59-139)278-189(308)153(126-136-52-13-8-14-53-136)272-198(317)170-81-42-114-289(170)215(334)177-88-49-121-296(177)217(336)176-87-44-116-291(176)203(322)152(71-32-104-260-229(249)250)271-196(315)163-74-35-106-281(163)201(320)150(69-30-102-258-227(245)246)269-197(316)164-75-36-107-282(164)204(323)155(124-133(2)3)275-188(307)154(127-141-91-93-142(299)94-92-141)273-199(318)169-80-41-113-288(169)210(329)171-82-43-115-290(171)202(321)151(70-31-103-259-228(247)248)270-195(314)162-73-34-105-280(162)200(319)149(68-29-101-257-226(243)244)268-183(302)144(63-24-96-252-221(233)234)263-182(301)143(230)62-23-95-251-220(231)232/h8-22,52-61,91-94,133-135,143-179,181,299H,7,23-51,62-90,95-132,230H2,1-6H3,(H,261,309)(H,262,300)(H,263,301)(H,264,310)(H,265,311)(H,266,312)(H,267,313)(H,268,302)(H,269,316)(H,270,314)(H,271,315)(H,272,317)(H,273,318)(H,274,303)(H,275,307)(H,276,304)(H,277,305)(H,278,308)(H,279,306)(H,338,339)(H4,231,232,251)(H4,233,234,252)(H4,235,236,253)(H4,237,238,254)(H4,239,240,255)(H4,241,242,256)(H4,243,244,257)(H4,245,246,258)(H4,247,248,259)(H4,249,250,260)/t135-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,181-/m0/s1 InChIKey JTJJGVCUEGCBHL-IWDHFESKSA-N

Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug

DME Name	DME Info	Species	Uniprot ID	EC Number	REF
Dipeptidylpeptidase IV (DPP4)	DME1779	Streptococcus suis	A0A4T2GYT7_STRSU	3.4.14.5	[2] , [3]

References
1	Proline-arginine rich (PR-39) cathelicidin: structure, expression and functional implication in intestinal health. Comp Immunol Microbiol Infect Dis. 2016 Dec;49:95-101.
2	Dipeptidylpeptidase IV of Streptococcus suis degrades the porcine antimicrobial peptide PR-39 and neutralizes its biological properties. Microb Pathog. 2018 Sep;122:200-206.
3	Streptococcus suis infection: an emerging/reemerging challenge of bacterial infectious diseases? Virulence. 2014 May 15;5(4):477-97.

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