UCSF

ZINC00004439

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 16 Yes

Popular Name: BRD-K81876028-300-01-2 BRD-K81876028-300-01-2

Find On: PubMed — Wikipedia — Google

CAS Number: 127792-75-0

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) 0.20 2.85 -50.6 4 4 1 65 216.264 1 ↓
Hi High (pH 8-9.5) 0.20 1.49 -12.93 3 4 0 61 215.256 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 3000 0.48 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 15 0.68 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 2200 0.50 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6400 0.45 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 56 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.68 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 3000 0.48 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 15 0.68 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 2200 0.50 Binding ≤ 10μM
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 6400 0.45 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 56 0.63 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G alpha (q) signalling events
Serotonin receptors

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

No pre-computed analogs available. Try a structural similarity search.