UCSF

ZINC02511843

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 26 Yes

Popular Name: NBI-27914 NBI-27914

Find On: PubMed — Wikipedia — Google

CAS Number: 184241-44-9

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) 6.90 14.2 -3.23 1 4 0 41 434.198 7 ↓
Lo Low (pH 4.5-6) 6.90 14.65 -24.97 2 4 1 42 435.206 7 ↓
Lo Low (pH 4.5-6) 6.90 14.35 -22.91 2 4 1 42 435.206 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic Eukaryotes 31 0.40 Binding ≤ 10μM
CRFR2-1-E Corticotropin Releasing Factor Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Binding ≤ 10μM
CRFR1-1-E Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.47 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.29 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 9), Other Other 100 0.38 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 70 0.39 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 150 0.37 Binding ≤ 1μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 1.7 0.47 Binding ≤ 1μM
CRFR2_RAT P47866 Corticotropin Releasing Factor Receptor 2, Rat 150 0.37 Binding ≤ 1μM
CRFR1_RAT P35353 Corticotropin Releasing Factor Receptor 1, Rat 150 0.37 Binding ≤ 10μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 1.7 0.47 Binding ≤ 10μM
CRFR2_RAT P47866 Corticotropin Releasing Factor Receptor 2, Rat 150 0.37 Binding ≤ 10μM
CRFR1_HUMAN P34998 Corticotropin Releasing Factor Receptor 1, Human 2 0.47 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 100 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.30 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 70 0.39 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
G alpha (s) signalling events

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