UCSF

ZINC42887577

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 5th, 2010 24 Yes

Popular Name: A987306 A987306

Find On: PubMed — Wikipedia — Google

CAS Number: 1082954-71-9

Other Names:

A-987306

DNC008996

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) 2.43 8.61 -85.28 5 6 2 82 329.448 1 ↓
Hi High (pH 8-9.5) 2.43 6.82 -7.53 3 6 0 76 327.432 1 ↓
Mid Mid (pH 6-8) 2.43 8.14 -47.33 4 6 1 81 328.44 1 ↓
Mid Mid (pH 6-8) 2.43 8.6 -95.63 5 6 2 82 329.448 1 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCR1-1-E C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3548 0.32 Binding ≤ 10μM
HRH2-1-E Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 9120 0.29 Binding ≤ 10μM
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 933 0.35 Binding ≤ 10μM
HRH4-1-E Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.48 Binding ≤ 10μM
V1AR-1-E Vasopressin V1a Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 0.1 0.58 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 933.254301 0.35 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 13.4896288 0.46 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 5.75439937 0.48 Binding ≤ 1μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 3.38844156 0.49 Binding ≤ 1μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 3.1 0.50 Binding ≤ 1μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 2.4 0.50 Binding ≤ 1μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 0.1 0.58 Binding ≤ 10μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 3548.13389 0.32 Binding ≤ 10μM
HRH2_HUMAN P25021 Histamine H2 Receptor, Human 9120.10839 0.29 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 933.254301 0.35 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 13.4896288 0.46 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 5.75439937 0.48 Binding ≤ 10μM
HRH4_RAT Q91ZY1 Histamine H4 Receptor, Rat 3.38844156 0.49 Binding ≤ 10μM
NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 3.1 0.50 Binding ≤ 10μM
V1AR_HUMAN P37288 Vasopressin V1a Receptor, Human 2.4 0.50 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
Histamine receptors
Tachykinin receptors bind tachykinins
Vasopressin-like receptors

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