UCSF

ZINC03875420

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2005 23 Yes

Popular Name: nal- nal-

Find On: PubMed — Wikipedia — Google

CAS Numbers: 57-29-4 , 62-67-9

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) 1.75 4.77 -47 3 4 1 54 312.389 2 ↓
Hi High (pH 8-9.5) 1.75 2.65 -7.83 2 4 0 53 311.381 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 120 0.42 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 15 0.48 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 59 0.44 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 93 0.43 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.46 Functional ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 28 0.46 Functional ≤ 10μM
OPRM-1-E Mu Opioid Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 28 0.46 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 51 0.44 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 535 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.5 0.54 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 160 0.41 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.42 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.5 0.54 Binding ≤ 1μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 160 0.41 Binding ≤ 1μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.38 0.57 Binding ≤ 1μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.19 0.59 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6.5 0.50 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 160 0.41 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.5 0.54 Binding ≤ 1μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 160 0.41 Binding ≤ 1μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 48 0.45 Binding ≤ 1μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 120 0.42 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 1.5 0.54 Binding ≤ 10μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 160 0.41 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 1.5 0.54 Binding ≤ 10μM
OPRK_MOUSE P33534 Kappa Opioid Receptor, Mouse 160 0.41 Binding ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 0.38 0.57 Binding ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 0.19 0.59 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 6.5 0.50 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 160 0.41 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 1.5 0.54 Binding ≤ 10μM
SGMR1_MOUSE O55242 Sigma Opioid Receptor, Mouse 160 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1800 0.35 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 24.3 0.46 Functional ≤ 10μM
OPRD_HUMAN P41143 Delta Opioid Receptor, Human 28 0.46 Functional ≤ 10μM
OPRK_HUMAN P41145 Kappa Opioid Receptor, Human 28 0.46 Functional ≤ 10μM
OPRM_HUMAN P35372 Mu Opioid Receptor, Human 28 0.46 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 535 0.38 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
G-protein activation
Opioid Signalling
Peptide ligand-binding receptors

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