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BDBM50086639 (S)-2-{(2S,3S)-2-[(S)-2-{[(S)-1-((S)-2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid::(S)-2-{(2S,4S)-2-[(S)-2-{[1-((2S,3S)-2-Amino-5-guanidino-pentanoyl)-pyrrolidine-2-carbonyl]-amino}-3-(4-hydroxy-phenyl)-propionylamino]-3-methyl-pentanoylamino}-4-methyl-pentanoic acid::Arg-Pro-Tyr-Ile-Leu::CHEMBL48981

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Key: InChIKey=ORFISQWLBSTJAE-KTHKBMNISA-N

Data: 1 KI  1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50086639   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Neurotensin receptor


(Homo sapiens)
BDBM50086639
PNG
((S)-2-{(2S,3S)-2-[(S)-2-{[(S)-1-((S)-2-Amino-5-gua...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C32H52N8O7/c1-5-19(4)26(29(44)38-24(31(46)47)16-18(2)3)39-27(42)23(17-20-10-12-21(41)13-11-20)37-28(43)25-9-7-15-40(25)30(45)22(33)8-6-14-36-32(34)35/h10-13,18-19,22-26,41H,5-9,14-17,33H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,46,47)(H4,34,35,36)/t19-,22-,23-,24-,25-,26-/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
28n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Binding ability to compete with [125I]Tyr3-NT (0.15 nM) for human NT receptors cloned in CHO cells.


Bioorg Med Chem Lett 9: 2579-82 (1999)


Article DOI: 10.1016/s0960-894x(99)00420-5
More data for this
Ligand-Target Pair
Dopamine receptor D2L/neurotensin receptor NTS1


(Homo sapiens)
BDBM50086639
PNG
((S)-2-{(2S,3S)-2-[(S)-2-{[(S)-1-((S)-2-Amino-5-gua...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C32H52N8O7/c1-5-19(4)26(29(44)38-24(31(46)47)16-18(2)3)39-27(42)23(17-20-10-12-21(41)13-11-20)37-28(43)25-9-7-15-40(25)30(45)22(33)8-6-14-36-32(34)35/h10-13,18-19,22-26,41H,5-9,14-17,33H2,1-4H3,(H,37,43)(H,38,44)(H,39,42)(H,46,47)(H4,34,35,36)/t19-,22-,23-,24-,25-,26-/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 19n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity against human neurotensin receptor (hNTR)-1 expressed in CHO cells


Bioorg Med Chem Lett 10: 453-5 (2000)


Article DOI: 10.1016/s0960-894x(00)00018-4
BindingDB Entry DOI: 10.7270/Q2X929H9
More data for this
Ligand-Target Pair