Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DNC004781

Drug Information
Name[N40,Pro1,Tyr4]BB
IndicationNot AvailableExperimental    
Structure

Click to save drug structure in 3D MOL format

Click to save drug structure in 2D MOL format
InChI1S/C83H130N28O19S/c1-44(2)32-58(77(125)103-54(70(89)118)15-11-31-
131-6)107-78(126)61(35-50-40-94-43-99-50)101-68(117)42-98-81(129)
69(45(3)4)110-71(119)46(5)100-76(124)60(34-48-39-96-53-13-8-7-12-
52(48)53)109-75(123)56(21-23-64(86)113)105-79(127)62(36-66(88)115
)102-67(116)41-97-72(120)59(33-47-17-19-51(112)20-18-47)108-73(12
1)55(14-9-27-95-83(90)91)104-74(122)57(22-24-65(87)114)106-80(128
)63-16-10-30-111(63)82(130)49(37-92-28-25-84)38-93-29-26-85/h7-8,
12-13,17-20,39-40,43-46,49,54-63,69,92-93,96,112H,9-11,14-16,21-3
8,41-42,84-85H2,1-6H3,(H2,86,113)(H2,87,114)(H2,88,115)(H2,89,118
)(H,94,99)(H,97,120)(H,98,129)(H,100,124)(H,101,117)(H,102,116)(H
,103,125)(H,104,122)(H,105,127)(H,106,128)(H,107,126)(H,108,121)(
H,109,123)(H,110,119)(H4,90,91,95)/t46-,54-,55-,56-,57-,58-,59-,6
0-,61-,62-,63?,69-/m0/s1
InChIKeyWPAOEAXJLCSDBY-UKYQNQGLSA-N
Canonical SMILESCC(C)CC(C(=O)NC(CCCSC)C(=O)N)NC(=O)C(CC1=CNC=N1)NC(=O)CNC(=O)C(C(C)C)NC
(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=
O)CNC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCC(=O)N)NC(=O)
C5CCCN5C(=O)C(CNCCN)CNCCN    
Isomeric SMILESC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]
(CC(C)C)C(=O)N[C@@H](CCCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)
[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC4=CC=C(C=C4)O)NC
(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)C5CCCN5C(=O)C(CNCCN)
CNCCN
TargetGastrin releasing peptide receptorInhibitor[1]
Ref 1J Med Chem. 2005 Jan 13;48(1):100-10.Potent bombesin-like peptides for GRP-receptor targeting of tumors with 99mTc: a preclinical study. To Reference



 

Welcome to sign our Guestbook.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.


Dr. Chen Yuzong
Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


All rights reserved.

   
 
 
Computer-aided Drug Design
about BIDD |  databases |  software |  teaching |  research |  links

 

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543