UCSF

ZINC49679509

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2010 35 No

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) 5.28 14.81 -48.12 1 5 1 45 539.955 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NK1R-1-E Neurokinin 1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 71 0.29 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 953 0.24 Binding ≤ 10μM
NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 70.9 0.29 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 952.6 0.24 Binding ≤ 1μM
NK3R_CAVPO P30098 Neurokinin 3 Receptor, Guinea Pig 11.9 0.32 Binding ≤ 1μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 10.4 0.32 Binding ≤ 1μM
NK1R_HUMAN P25103 Neurokinin 1 Receptor, Human 70.9 0.29 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 952.6 0.24 Binding ≤ 10μM
NK3R_CAVPO P30098 Neurokinin 3 Receptor, Guinea Pig 11.9 0.32 Binding ≤ 10μM
NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 10.4 0.32 Binding ≤ 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% )