UCSF

ZINC02516056

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 27th, 2004 18 Yes

Popular Name: DNC004133 DNC004133

Find On: PubMed — Wikipedia — Google

CAS Number: 93515-00-5

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) 2.65 4.5 -11.69 2 4 0 54 358.179 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.23e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1C-1-E Melatonin Receptor 1C (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.13 0.77 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 1μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.13 0.77 Binding ≤ 1μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 1μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.13 0.77 Binding ≤ 1μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 6.5 0.64 Binding ≤ 1μM
MTR1A_CHICK P49285 Melatonin Receptor 1A, Chick 0.13 0.77 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Binding ≤ 10μM
MTR1B_CHICK P51050 Melatonin Receptor 1B, Chick 0.13 0.77 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Binding ≤ 10μM
MTR1C_CHICK P49288 Melatonin Receptor 1C, Chick 0.13 0.77 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 1100 0.46 Binding ≤ 10μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 0.1 0.78 Functional ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 0.1 0.78 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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

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