UCSF

ZINC13985934

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 1st, 2008 30 No

Popular Name: A1B1 hydrochloride A1B1 hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 685534-25-2 , N.A.

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) 3.44 9.33 -15.14 1 5 0 53 429.923 5 ↓

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 580 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCR1_MOUSE P51675 C-C Chemokine Receptor Type 1, Mouse 580 0.29 Functional ≤ 10μM
CCR1_HUMAN P32246 C-C Chemokine Receptor Type 1, Human 1 0.42 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

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

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