UCSF

ZINC00967913

Substance Information

In ZINC since Heavy atoms Benign functionality
October 4th, 2005 14 Yes

CAS Numbers: 140111-52-0 , 152378-30-8 , 162885-01-0 , 166374-43-2

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) 1.98 4.97 -42.26 2 2 1 29 209.7 1

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACH10-2-E Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit (cluster #2 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ACHA-4-E Acetylcholine Receptor Protein Alpha Chain (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ACHA2-4-E Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit (cluster #4 Of 6), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
ACHA3-4-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #4 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHA4-1-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #1 Of 5), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHA5-4-E Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
ACHA6-4-E Neuronal Acetylcholine Receptor Subunit Alpha-6 (cluster #4 Of 4), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ACHA7-1-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #1 Of 6), Eukaryotic Eukaryotes 5 0.83 Binding ≤ 10μM
ACHA9-4-E Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit (cluster #4 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ACHB-1-E Acetylcholine Receptor Protein Beta Chain (cluster #1 Of 4), Eukaryotic Eukaryotes 4 0.84 Binding ≤ 10μM
ACHB2-4-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #4 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHB3-4-E Neuronal Acetylcholine Receptor Subunit Beta-3 (cluster #4 Of 4), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHB4-5-E Neuronal Acetylcholine Receptor Subunit Beta-4 (cluster #5 Of 7), Eukaryotic Eukaryotes 220 0.67 Binding ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
ACHE-1-E Acetylcholine Receptor Protein Epsilon Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
ACHG-1-E Acetylcholine Receptor Protein Gamma Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 200 0.67 Binding ≤ 10μM
Q8BGP7-1-E Neuronal Acetylcholine Receptor Protein Beta-2 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.85 Binding ≤ 10μM
ACHA3-2-E Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 7 0.82 Functional ≤ 10μM
ACHA4-2-E Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.69 Functional ≤ 10μM
ACHD-1-E Acetylcholine Receptor Protein Delta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Functional ≤ 10μM
Z104281-2-O Neuronal Acetylcholine Receptor; Alpha3/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 0 0.00 Binding ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 17 0.78 Binding ≤ 10μM
Z104284-1-O Neuronal Acetylcholine Receptor; Alpha2/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
Z104285-1-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #1 Of 1), Other Other 0 0.00 Binding ≤ 10μM
Z104286-2-O Neuronal Acetylcholine Receptor; Alpha2/beta2 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104287-3-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #3 Of 3), Other Other 700 0.62 Binding ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104289-2-O Neuronal Acetylcholine Receptor; Alpha4/beta4 (cluster #2 Of 2), Other Other 0 0.00 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 0 0.00 Binding ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other Other 8 0.81 Binding ≤ 10μM
Z104282-1-O Acetylcholine Receptor; Alpha1/beta1/delta/gamma (cluster #1 Of 1), Other Other 0 0.00 Functional ≤ 10μM
Z104283-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 2), Other Other 50 0.73 Functional ≤ 10μM
Z104287-2-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #2 Of 2), Other Other 16 0.78 Functional ≤ 10μM
Z104288-1-O Neuronal Acetylcholine Receptor; Alpha3/beta4 (cluster #1 Of 1), Other Other 28 0.76 Functional ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 1 0.90 Functional ≤ 10μM
Z104290-1-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 1), Other Other 14 0.79 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 37 0.74 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 7 0.82 Functional ≤ 10μM
Z80545-3-O TE-671 (cluster #3 Of 3), Other Other 1260 0.59 Functional ≤ 10μM
Z81074-1-O K177cell Line (cluster #1 Of 1), Other Other 350 0.65 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 0.3 0.95 Binding ≤ 1μM
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 2.7 0.86 Binding ≤ 1μM
ACHA_HUMAN P02708 Acetylcholine Receptor Protein Alpha Chain, Human 200 0.67 Binding ≤ 1μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 0.3 0.95 Binding ≤ 1μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 2.7 0.86 Binding ≤ 1μM
ACHB_HUMAN P11230 Acetylcholine Receptor Protein Beta Chain, Human 200 0.67 Binding ≤ 1μM
ACHD_HUMAN Q07001 Acetylcholine Receptor Protein Delta Chain, Human 200 0.67 Binding ≤ 1μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 0.1 1.00 Binding ≤ 1μM
ACHE_HUMAN Q04844 Acetylcholine Receptor Protein Epsilon Chain, Human 200 0.67 Binding ≤ 1μM
ACHG_HUMAN P07510 Acetylcholine Receptor Protein Gamma Chain, Human 200 0.67 Binding ≤ 1μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 2.7 0.86 Binding ≤ 1μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 0.3 0.95 Binding ≤ 1μM
ACH10_HUMAN Q9GZZ6 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Human 200 0.67 Binding ≤ 1μM
ACHA2_HUMAN Q15822 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Human 0.1 1.00 Binding ≤ 1μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 0.1 1.00 Binding ≤ 1μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 0.1 1.00 Binding ≤ 1μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 0.1 1.00 Binding ≤ 1μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 0.1 1.00 Binding ≤ 1μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 0.1 1.00 Binding ≤ 1μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 0.1 1.00 Binding ≤ 1μM
ACHA5_HUMAN P30532 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Human 200 0.67 Binding ≤ 1μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 0.3 0.95 Binding ≤ 1μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 0.3 0.95 Binding ≤ 1μM
ACHA6_HUMAN Q15825 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Human 200 0.67 Binding ≤ 1μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 0.79 0.91 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 198 0.67 Binding ≤ 1μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 0.3 0.95 Binding ≤ 1μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 0.1 1.00 Binding ≤ 1μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 0.1 1.00 Binding ≤ 1μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 0.1 1.00 Binding ≤ 1μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 200 0.67 Binding ≤ 1μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 0.3 0.95 Binding ≤ 1μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 0.79 0.91 Binding ≤ 1μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 0.1 1.00 Binding ≤ 1μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 0.1 1.00 Binding ≤ 1μM
Z104284 Z104284 Neuronal Acetylcholine Receptor; Alpha2/beta4 0.1 1.00 Binding ≤ 1μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 0.1 1.00 Binding ≤ 1μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.38 0.94 Binding ≤ 1μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.191 0.97 Binding ≤ 1μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 1μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 1μM
Z104285 Z104285 Neuronal Acetylcholine Receptor; Alpha4/beta4 0.1 1.00 Binding ≤ 1μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 0.1 1.00 Binding ≤ 1μM
ACHA_RAT P25108 Acetylcholine Receptor Protein Alpha Chain, Rat 0.3 0.95 Binding ≤ 10μM
ACHA_TORCA P02710 Acetylcholine Receptor Protein Alpha Chain, Torca 2.7 0.86 Binding ≤ 10μM
ACHA_HUMAN P02708 Acetylcholine Receptor Protein Alpha Chain, Human 200 0.67 Binding ≤ 10μM
ACHB_RAT P25109 Acetylcholine Receptor Protein Beta Chain, Rat 0.3 0.95 Binding ≤ 10μM
ACHB_TORCA P02712 Acetylcholine Receptor Protein Beta Chain, Torca 2.7 0.86 Binding ≤ 10μM
ACHB_HUMAN P11230 Acetylcholine Receptor Protein Beta Chain, Human 200 0.67 Binding ≤ 10μM
ACHD_HUMAN Q07001 Acetylcholine Receptor Protein Delta Chain, Human 200 0.67 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 0.1 1.00 Binding ≤ 10μM
ACHE_HUMAN Q04844 Acetylcholine Receptor Protein Epsilon Chain, Human 200 0.67 Binding ≤ 10μM
ACHG_HUMAN P07510 Acetylcholine Receptor Protein Gamma Chain, Human 200 0.67 Binding ≤ 10μM
ACHG_TORCA P02714 Acetylcholine Receptor Protein Gamma Chain, Torca 2.7 0.86 Binding ≤ 10μM
ACH10_RAT Q9JLB5 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Rat 0.3 0.95 Binding ≤ 10μM
ACH10_HUMAN Q9GZZ6 Neuronal Acetylcholine Receptor Protein Alpha-10 Subunit, Human 200 0.67 Binding ≤ 10μM
ACHA2_HUMAN Q15822 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Human 0.1 1.00 Binding ≤ 10μM
ACHA2_RAT P12389 Neuronal Acetylcholine Receptor Protein Alpha-2 Subunit, Rat 0.1 1.00 Binding ≤ 10μM
ACHA3_RAT P04757 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Rat 0.1 1.00 Binding ≤ 10μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 0.1 1.00 Binding ≤ 10μM
ACHA4_RAT P09483 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Rat 0.1 1.00 Binding ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 0.1 1.00 Binding ≤ 10μM
ACHA4_MOUSE O70174 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Mouse 0.1 1.00 Binding ≤ 10μM
ACHA5_HUMAN P30532 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Human 200 0.67 Binding ≤ 10μM
ACHA5_RAT P20420 Neuronal Acetylcholine Receptor Protein Alpha-5 Subunit, Rat 0.3 0.95 Binding ≤ 10μM
ACHA6_RAT P43143 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Rat 0.3 0.95 Binding ≤ 10μM
ACHA6_HUMAN Q15825 Neuronal Acetylcholine Receptor Protein Alpha-6 Subunit, Human 200 0.67 Binding ≤ 10μM
ACHA7_RAT Q05941 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Rat 0.79 0.91 Binding ≤ 10μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 198 0.67 Binding ≤ 10μM
ACHA9_RAT P43144 Neuronal Acetylcholine Receptor Protein Alpha-9 Subunit, Rat 0.3 0.95 Binding ≤ 10μM
ACHB2_HUMAN P17787 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Human 0.1 1.00 Binding ≤ 10μM
ACHB2_RAT P12390 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Rat 0.1 1.00 Binding ≤ 10μM
Q8BGP7_MOUSE Q8BGP7 Neuronal Acetylcholine Receptor Protein Beta-2 Subunit, Mouse 0.1 1.00 Binding ≤ 10μM
ACHB3_HUMAN Q05901 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Human 200 0.67 Binding ≤ 10μM
ACHB3_RAT P12391 Neuronal Acetylcholine Receptor Protein Beta-3 Subunit, Rat 0.3 0.95 Binding ≤ 10μM
ACHB4_RAT P12392 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Rat 0.79 0.91 Binding ≤ 10μM
ACHB4_HUMAN P30926 Neuronal Acetylcholine Receptor Protein Beta-4 Subunit, Human 0.1 1.00 Binding ≤ 10μM
Z104286 Z104286 Neuronal Acetylcholine Receptor; Alpha2/beta2 0.1 1.00 Binding ≤ 10μM
Z104284 Z104284 Neuronal Acetylcholine Receptor; Alpha2/beta4 0.1 1.00 Binding ≤ 10μM
Z104281 Z104281 Neuronal Acetylcholine Receptor; Alpha3/beta2 0.1 1.00 Binding ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.191 0.97 Binding ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.38 0.94 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Binding ≤ 10μM
Z104285 Z104285 Neuronal Acetylcholine Receptor; Alpha4/beta4 0.1 1.00 Binding ≤ 10μM
Z104289 Z104289 Neuronal Acetylcholine Receptor; Alpha4/beta4 0.1 1.00 Binding ≤ 10μM
ACHD_TORCA P02718 Acetylcholine Receptor Protein Delta Chain, Torca 0.1 1.00 Functional ≤ 10μM
Z104282 Z104282 Acetylcholine Receptor; Alpha1/beta1/delta/gamma 0.1 1.00 Functional ≤ 10μM
Z80175 Z80175 IMR-32 (Neuroblastoma Cells) 34 0.75 Functional ≤ 10μM
Z81074 Z81074 K177cell Line 17 0.78 Functional ≤ 10μM
ACHA3_HUMAN P32297 Neuronal Acetylcholine Receptor Protein Alpha-3 Subunit, Human 27 0.76 Functional ≤ 10μM
ACHA4_HUMAN P43681 Neuronal Acetylcholine Receptor Protein Alpha-4 Subunit, Human 120 0.69 Functional ≤ 10μM
Z104288 Z104288 Neuronal Acetylcholine Receptor; Alpha3/beta4 10 0.80 Functional ≤ 10μM
Z104287 Z104287 Neuronal Acetylcholine Receptor; Alpha3/beta4 0.1 1.00 Functional ≤ 10μM
Z104290 Z104290 Neuronal Acetylcholine Receptor; Alpha4/beta2 1.3 0.89 Functional ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 0.1 1.00 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 37 0.74 Functional ≤ 10μM
Z80545 Z80545 TE-671 1260 0.59 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Highly calcium permeable nicotinic acetylcholine receptors
Highly calcium permeable postsynaptic nicotinic acetylcholine receptors
Highly sodium permeable acetylcholine nicotinic receptors

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

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