UCSF

ZINC01543563

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 29 Yes

Popular Name: DNC008998 DNC008998

Find On: PubMed — Wikipedia — Google

CAS Number: 174635-69-9

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.19 12.04 -9.49 1 3 0 42 380.491 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 277 0.32 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.39 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.39 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 277 0.32 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15 0.38 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 277 0.32 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15 0.38 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.24 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (q) signalling events
Tachykinin receptors bind tachykinins

Analogs ( Draw Identity 99% 90% 80% 70% )