UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Rolitetracycline Rolitetracycline

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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) -0.18 0.24 -67.99 5 11 -1 174 526.566 4 ↓
Ref Reference (pH 7) 0.10 1.91 -47.63 6 11 0 175 527.574 4 ↓
Hi High (pH 8-9.5) 0.29 -2.14 -141.04 4 11 -2 180 525.558 4 ↓

Analogs

11592545
11592545
11592546
11592546
103270
103270
490793
490793

Draw Identity 99% 90% 80% 70%

Popular Name: Testosterone Testosterone

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ANDR-2-E Androgen Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.55 Binding ≤ 10μM
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 600 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 1900 0.38 Binding ≤ 10μM
SGMR1-2-E Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic Eukaryotes 1200 0.39 Binding ≤ 10μM
SHBG-1-E Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.52 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 3 0.57 Functional ≤ 10μM
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 10000 0.33 ADME/T ≤ 10μM
ERG2-1-F C-8 Sterol Isomerase (cluster #1 Of 2), Fungal Fungi 7760 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 1μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 1μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 1μM
ANDR_RAT P15207 Androgen Receptor, Rat 1.4 0.59 Binding ≤ 10μM
ANDR_HUMAN P10275 Androgen Receptor, Human 2.7 0.57 Binding ≤ 10μM
ERG2_YEAST P32352 C-8 Sterol Isomerase, Yeast 7760 0.34 Binding ≤ 10μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 600 0.41 Binding ≤ 10μM
SGMR1_HUMAN Q99720 Sigma Opioid Receptor, Human 1200 0.39 Binding ≤ 10μM
S5A1_RAT P24008 Steroid 5-alpha-reductase 1, Rat 1900 0.38 Binding ≤ 10μM
S5A2_RAT P31214 Steroid 5-alpha-reductase 2, Rat 1900 0.38 Binding ≤ 10μM
SHBG_HUMAN P04278 Testis-specific Androgen-binding Protein, Human 14 0.52 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 3.2 0.57 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.33 ADME/T ≤ 10μM

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) 3.25 7.07 -7.05 1 2 0 37 288.431 0 ↓
Ref Reference (pH 7) 3.99 5.16 -4.08 2 2 0 40 288.431 0 ↓

Analogs

38735350
38735350
38735353
38735353

Draw Identity 99% 90% 80% 70%

Popular Name: Amlodipine Amlodipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 2 0.43 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2344 0.28 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 7943 0.26 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 5370 0.26 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 2 0.43 Binding ≤ 10μM
Z50457 Z50457 Leishmania Amazonensis 2930 0.28 Functional ≤ 10μM
Z50458 Z50458 Leishmania Braziliensis 3130 0.28 Functional ≤ 10μM
Z101865 Z101865 Leishmania Chagasi 2610 0.28 Functional ≤ 10μM
Z50460 Z50460 Leishmania Major 3350 0.27 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 3 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2.5 0.43 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 8070 0.25 Functional ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1S_RAT Q02485 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM

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) 2.58 7.61 -58.02 4 7 1 102 409.89 10 ↓
Hi High (pH 8-9.5) 1.83 6.31 -39.45 2 7 -1 106 407.874 9 ↓
Hi High (pH 8-9.5) 2.58 7.16 -13.89 3 7 0 100 408.882 10 ↓

Analogs

38735350
38735350
38735353
38735353

Draw Identity 99% 90% 80% 70%

Popular Name: Amlodipine Amlodipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 2344 0.28 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7943 0.26 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 5370 0.26 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.43 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
Z101865-1-O Leishmania Chagasi (cluster #1 Of 1), Other Other 5350 0.26 Functional ≤ 10μM
Z50457-1-O Leishmania Amazonensis (cluster #1 Of 3), Other Other 2930 0.28 Functional ≤ 10μM
Z50458-3-O Leishmania Braziliensis (cluster #3 Of 4), Other Other 3130 0.28 Functional ≤ 10μM
Z50460-3-O Leishmania Major (cluster #3 Of 4), Other Other 3350 0.27 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8070 0.25 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 3 0.43 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 2 0.43 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2344 0.28 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 7943 0.26 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 5370 0.26 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 2 0.43 Binding ≤ 10μM
Z50457 Z50457 Leishmania Amazonensis 2930 0.28 Functional ≤ 10μM
Z50458 Z50458 Leishmania Braziliensis 3130 0.28 Functional ≤ 10μM
Z101865 Z101865 Leishmania Chagasi 2610 0.28 Functional ≤ 10μM
Z50460 Z50460 Leishmania Major 3350 0.27 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 3 0.43 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 2.5 0.43 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 8070 0.25 Functional ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1S_RAT Q02485 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 1.99526231 0.44 Functional ≤ 10μM

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) 2.58 7.61 -60.61 4 7 1 102 409.89 10 ↓
Hi High (pH 8-9.5) 2.58 7.17 -11.79 3 7 0 100 408.882 10 ↓
Hi High (pH 8-9.5) 1.83 6.31 -39.43 2 7 -1 106 407.874 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: E-4031 E-4031

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
KCNH1-1-E Voltage-gated Potassium Channel Subunit Kv10.1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
KCNH2-5-E HERG (cluster #5 Of 5), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
KCNH2_HUMAN Q12809 HERG, Human 10.2 0.40 Binding ≤ 1μM
KCNH1_HUMAN O95259 Voltage-gated Potassium Channel Subunit Kv10.1, Human 10.2 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 10.2 0.40 Binding ≤ 10μM
KCNH1_HUMAN O95259 Voltage-gated Potassium Channel Subunit Kv10.1, Human 10.2 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 7.7 0.41 Functional ≤ 10μM

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-((5-(3-(2-Aminoethyl)-1H-indol-5-yl)-1,2,4-oxadiazol-3-yl)methyl)phenyl)methanesulfonamide N-(4-((5-(3-(2-Aminoethyl)-1H-in…

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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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-cyano-n'-(1,1-dimethylpropyl)-n''-3-pyridylguanidine N-cyano-n'-(1,1-dimethylpropyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ABCC9-2-E Sulfonylurea Receptor 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
IRK11-2-E Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11 (cluster #2 Of 2), Eukaryotic Eukaryotes 27 0.62 Binding ≤ 10μM
Z50597-3-O Rattus Norvegicus (cluster #3 Of 12), Other Other 4 0.69 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 27 0.62 Binding ≤ 1μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 230 0.55 Binding ≤ 1μM
IRK11_HUMAN Q14654 Potassium Channel, Inwardly Rectifying, Subfamily J, Member 11, Human 27 0.62 Binding ≤ 10μM
ABCC9_HUMAN O60706 Sulfonylurea Receptor 2, Human 230 0.55 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 250 0.54 Functional ≤ 10μM

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) 1.88 7.64 -8.48 2 5 0 73 231.303 5 ↓
Ref Reference (pH 7) 1.88 9.38 -6.25 2 5 0 73 231.303 5 ↓
Ref Reference (pH 7) 1.88 9.4 -8.38 2 5 0 73 231.303 5 ↓

Analogs

33776615
33776615
33776616
33776616

Draw Identity 99% 90% 80% 70%

Popular Name: Nimodipine Nimodipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8470 0.24 Binding ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 800 0.28 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.24 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 15 0.37 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 1), Other Other 690 0.29 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8470 0.24 Binding ≤ 10μM
Z50512 Z50512 Cavia Porcellus 14.9 0.37 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 800 0.28 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 690 0.29 ADME/T ≤ 10μM

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) 4.10 11.26 -18.9 1 9 0 120 418.446 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: physostigmine physostigmine

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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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PHYSOSTIGMINE SALICYLATE PHYSOSTIGMINE SALICYLATE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACES-1-E Acetylcholinesterase (cluster #1 Of 12), Eukaryotic Eukaryotes 80 0.50 Binding ≤ 10μM
CHLE-1-E Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic Eukaryotes 280 0.46 Binding ≤ 10μM
Q9JKC1-1-E Butyrylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.57 Binding ≤ 10μM
ACES-1-E Acetylcholinesterase (cluster #1 Of 1), Eukaryotic Eukaryotes 128 0.48 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACES_RAT P37136 Acetylcholinesterase, Rat 0.68 0.64 Binding ≤ 1μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 123 0.48 Binding ≤ 1μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.53 Binding ≤ 1μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.68 0.64 Binding ≤ 1μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 21.3 0.54 Binding ≤ 1μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.42 Binding ≤ 1μM
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 280 0.46 Binding ≤ 1μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 16 0.55 Binding ≤ 1μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 23 0.53 Binding ≤ 1μM
CHLE_HORSE P81908 Cholinesterase, Horse 857 0.42 Binding ≤ 1μM
ACES_RAT P37136 Acetylcholinesterase, Rat 0.68 0.64 Binding ≤ 10μM
ACES_BOVIN P23795 Acetylcholinesterase, Bovin 123 0.48 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 28 0.53 Binding ≤ 10μM
ACES_MOUSE P21836 Acetylcholinesterase, Mouse 0.68 0.64 Binding ≤ 10μM
ACES_TORCA P04058 Acetylcholinesterase, Torca 21.3 0.54 Binding ≤ 10μM
ACES_ELEEL O42275 Acetylcholinesterase, Eleel 1000 0.42 Binding ≤ 10μM
CHLE_MOUSE Q03311 Butyrylcholinesterase, Mouse 280 0.46 Binding ≤ 10μM
CHLE_HUMAN P06276 Butyrylcholinesterase, Human 16 0.55 Binding ≤ 10μM
Q9JKC1_RAT Q9JKC1 Butyrylcholinesterase, Rat 23 0.53 Binding ≤ 10μM
CHLE_HORSE P81908 Cholinesterase, Horse 1340 0.41 Binding ≤ 10μM
ACES_HUMAN P22303 Acetylcholinesterase, Human 128 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.38 Functional ≤ 10μM

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) 1.90 -0.07 -7.08 1 5 0 48 275.352 2 ↓
Mid Mid (pH 6-8) 1.90 2.61 -39.01 2 5 1 50 276.36 2 ↓
Lo Low (pH 4.5-6) 1.90 4.54 -76.78 3 5 2 51 277.368 2 ↓

Analogs

34319816
34319816

Draw Identity 99% 90% 80% 70%

Popular Name: Nitrendipine Nitrendipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8960 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8300 0.27 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.27 Binding ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 10μM
Z102306 Z102306 Aorta 30 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1 0.48 Functional ≤ 10μM
Z80387 Z80387 PC-12 (Adrenal Phaeochromacytoma Cells) 10 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 28 0.41 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 3800 0.29 Functional ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 1 0.48 Functional ≤ 10μM

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) 3.19 9.32 -35.55 0 8 -1 117 359.358 6 ↓

Analogs

34319816
34319816
597260
597260

Draw Identity 99% 90% 80% 70%

Popular Name: Nitrendipine Nitrendipine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8960 0.27 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8300 0.27 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.29 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1F-1-E Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
CAC1S-1-E Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 3800 0.29 Functional ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 30 0.41 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.27 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 1 0.48 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 3 0.46 Functional ≤ 10μM
Z80387-3-O PC-12 (Adrenal Phaeochromacytoma Cells) (cluster #3 Of 3), Other Other 10 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 1μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 8960 0.27 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 8300 0.27 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 10000 0.27 Binding ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 0.15 0.53 Binding ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 0.15 0.53 Binding ≤ 10μM
Z102306 Z102306 Aorta 30 0.41 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1 0.48 Functional ≤ 10μM
Z80387 Z80387 PC-12 (Adrenal Phaeochromacytoma Cells) 10 0.43 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.27 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 28 0.41 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 3800 0.29 Functional ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1F_HUMAN O60840 Voltage-gated L-type Calcium Channel Alpha-1F Subunit, Human 1 0.48 Functional ≤ 10μM
CAC1S_HUMAN Q13698 Voltage-gated L-type Calcium Channel Alpha-1S Subunit, Human 1 0.48 Functional ≤ 10μM

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) 3.94 10.4 -17.04 1 8 0 110 360.366 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ranolazine Ranolazine

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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) 1.92 6.74 -46.91 3 7 1 75 428.553 9 ↓
Mid Mid (pH 6-8) 1.92 4.54 -14.78 2 7 0 74 427.545 9 ↓
Mid Mid (pH 6-8) 1.92 6.89 -46.27 3 7 1 75 428.553 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ranolazine Ranolazine

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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) 1.92 6.81 -48.71 3 7 1 75 428.553 9 ↓
Mid Mid (pH 6-8) 1.92 6.92 -48.11 3 7 1 75 428.553 9 ↓
Mid Mid (pH 6-8) 1.92 4.61 -16.16 2 7 0 74 427.545 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Versed Versed

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TSPO-1-E Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.53 Binding ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 8100 0.31 ADME/T ≤ 10μM
Z104301-1-O GABA-A Receptor; Anion Channel (cluster #1 Of 8), Other Other 2 0.53 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104301 Z104301 GABA-A Receptor; Anion Channel 2 0.53 Binding ≤ 1μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 2 0.53 Binding ≤ 1μM
Z104301 Z104301 GABA-A Receptor; Anion Channel 2 0.53 Binding ≤ 10μM
TSPO_RAT P16257 Peripheral-type Benzodiazepine Receptor, Rat 2 0.53 Binding ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 8100 0.31 ADME/T ≤ 10μM

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) 3.07 9.54 -32.05 1 3 1 31 326.782 1 ↓
Mid Mid (pH 6-8) 3.07 9.07 -10.63 0 3 0 30 325.774 1 ↓
Mid Mid (pH 6-8) 3.07 10 -33.25 1 3 1 32 326.782 1 ↓

Analogs

4676424
4676424

Draw Identity 99% 90% 80% 70%

Popular Name: Pantoprazole Pantoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 10μM

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) 1.95 2.48 -24.9 1 7 0 86 383.376 7 ↓
Ref Reference (pH 7) 1.95 2.49 -24.17 1 7 0 86 383.376 7 ↓
Hi High (pH 8-9.5) 1.95 2.02 -54.17 0 7 -1 85 382.368 7 ↓

Analogs

4099200
4099200

Draw Identity 99% 90% 80% 70%

Popular Name: Pantoprazole Pantoprazole

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATP4A-1-E Potassium-transporting ATPase Alpha Chain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ATP4B-1-E Potassium-transporting ATPase Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 1μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 1μM
ATP4A_HUMAN P20648 Potassium-transporting ATPase Alpha Chain 1, Human 1000 0.32 Binding ≤ 10μM
ATP4B_HUMAN P51164 Potassium-transporting ATPase Beta Chain, Human 1000 0.32 Binding ≤ 10μM

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) 1.95 2.48 -16.82 1 7 0 86 383.376 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.16 0 7 -1 85 382.368 7 ↓
Hi High (pH 8-9.5) 1.95 2.01 -55.75 0 7 -1 85 382.368 7 ↓

Analogs

21984495
21984495
22061272
22061272
22061274
22061274
23586802
23586802
23586806
23586806

Draw Identity 99% 90% 80% 70%

Popular Name: Topiramate Topiramate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAH-2-A Carbonic Anhydrase (cluster #2 Of 2), Archaea Archaea 8900 0.32 Binding ≤ 10μM
CYNT-3-B Carbonic Anhydrase (cluster #3 Of 3), Bacterial Bacteria 474 0.40 Binding ≤ 10μM
P96878-2-B PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (cluster #2 Of 2), Bacterial Bacteria 3020 0.35 Binding ≤ 10μM
Y1284-2-B Uncharacterized Protein Rv1284/MT1322 (cluster #2 Of 2), Bacterial Bacteria 612 0.40 Binding ≤ 10μM
B5SU02-4-E Alpha Carbonic Anhydrase (cluster #4 Of 6), Eukaryotic Eukaryotes 29 0.48 Binding ≤ 10μM
C0IX24-3-E Carbonic Anhydrase (cluster #3 Of 5), Eukaryotic Eukaryotes 367 0.41 Binding ≤ 10μM
CAH1-8-E Carbonic Anhydrase I (cluster #8 Of 12), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH12-6-E Carbonic Anhydrase XII (cluster #6 Of 9), Eukaryotic Eukaryotes 3800 0.34 Binding ≤ 10μM
CAH13-3-E Carbonic Anhydrase XIII (cluster #3 Of 7), Eukaryotic Eukaryotes 47 0.47 Binding ≤ 10μM
CAH14-5-E Carbonic Anhydrase XIV (cluster #5 Of 8), Eukaryotic Eukaryotes 1460 0.37 Binding ≤ 10μM
CAH15-5-E Carbonic Anhydrase 15 (cluster #5 Of 6), Eukaryotic Eukaryotes 78 0.45 Binding ≤ 10μM
CAH2-10-E Carbonic Anhydrase II (cluster #10 Of 15), Eukaryotic Eukaryotes 8900 0.32 Binding ≤ 10μM
CAH3-4-E Carbonic Anhydrase III (cluster #4 Of 6), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH4-7-E Carbonic Anhydrase IV (cluster #7 Of 16), Eukaryotic Eukaryotes 54 0.46 Binding ≤ 10μM
CAH5A-3-E Carbonic Anhydrase VA (cluster #3 Of 10), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH5B-3-E Carbonic Anhydrase VB (cluster #3 Of 9), Eukaryotic Eukaryotes 30 0.48 Binding ≤ 10μM
CAH6-2-E Carbonic Anhydrase VI (cluster #2 Of 8), Eukaryotic Eukaryotes 8890 0.32 Binding ≤ 10μM
CAH7-5-E Carbonic Anhydrase VII (cluster #5 Of 8), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
CAH9-7-E Carbonic Anhydrase IX (cluster #7 Of 11), Eukaryotic Eukaryotes 58 0.46 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 3), Eukaryotic Eukaryotes 250 0.42 Functional ≤ 10μM
CAH2-2-E Carbonic Anhydrase II (cluster #2 Of 2), Eukaryotic Eukaryotes 5 0.53 Functional ≤ 10μM
CAH4-2-E Carbonic Anhydrase IV (cluster #2 Of 2), Eukaryotic Eukaryotes 54 0.46 Functional ≤ 10μM
CAN-2-F Carbonic Anhydrase (cluster #2 Of 3), Fungal Fungi 110 0.44 Binding ≤ 10μM
Q3I4V7-4-F Carbonic Anhydrase 2 (cluster #4 Of 4), Fungal Fungi 370 0.41 Binding ≤ 10μM
Q5AJ71-1-F Carbonic Anhydrase (cluster #1 Of 4), Fungal Fungi 1110 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 1μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 1μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 1μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 120 0.44 Binding ≤ 1μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 1μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 1μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 1μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 1μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 58 0.46 Binding ≤ 1μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 1μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 1μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 1μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 45 0.47 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 1μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 1μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 1μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 1μM
B5SU02_9CNID B5SU02 Alpha Carbonic Anhydrase, 9cnid 29.1 0.48 Binding ≤ 10μM
Q5AJ71_CANAL Q5AJ71 Carbonic Anhydrase, Canal 10 0.51 Binding ≤ 10μM
CAN_YEAST P53615 Carbonic Anhydrase, Yeast 110 0.44 Binding ≤ 10μM
CYNT_MYCTU O53573 Carbonic Anhydrase, Myctu 474 0.40 Binding ≤ 10μM
CAH_METTE P40881 Carbonic Anhydrase, Mette 1020 0.38 Binding ≤ 10μM
C0IX24_9CNID C0IX24 Carbonic Anhydrase, 9cnid 367 0.41 Binding ≤ 10μM
CYNT_HELPY O24855 Carbonic Anhydrase 1, Helpy 172 0.43 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.45 Binding ≤ 10μM
Q3I4V7_CRYNV Q3I4V7 Carbonic Anhydrase 2, Crynv 370 0.41 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 15 0.50 Binding ≤ 10μM
CAH2_RAT P27139 Carbonic Anhydrase II, Rat 1360 0.37 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 10 0.51 Binding ≤ 10μM
CAH3_RAT P14141 Carbonic Anhydrase III, Rat 1360 0.37 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4900 0.34 Binding ≤ 10μM
CAH4_RAT P48284 Carbonic Anhydrase IV, Rat 1360 0.37 Binding ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 1590 0.37 Binding ≤ 10μM
CAH5A_MOUSE P23589 Carbonic Anhydrase VA, Mouse 63 0.46 Binding ≤ 10μM
CAH5A_RAT P43165 Carbonic Anhydrase VA, Rat 1360 0.37 Binding ≤ 10μM
CAH5A_HUMAN P35218 Carbonic Anhydrase VA, Human 25.4 0.48 Binding ≤ 10μM
CAH5B_HUMAN Q9Y2D0 Carbonic Anhydrase VB, Human 25.4 0.48 Binding ≤ 10μM
CAH5B_MOUSE Q9QZA0 Carbonic Anhydrase VB, Mouse 63 0.46 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 1360 0.37 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 0.87 0.58 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 3.5 0.54 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 47 0.47 Binding ≤ 10μM
CAH13_HUMAN Q8N1Q1 Carbonic Anhydrase XIII, Human 47 0.47 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 1460 0.37 Binding ≤ 10μM
P96878_MYCTU P96878 PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE), Myctu 3020 0.35 Binding ≤ 10μM
Y1284_MYCTU P64797 Uncharacterized Protein Rv1284/MT1322, Myctu 610 0.40 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 250 0.42 Functional ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 5 0.53 Functional ≤ 10μM
CAH4_BOVIN Q95323 Carbonic Anhydrase IV, Bovin 54 0.46 Functional ≤ 10μM

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) 0.16 -1.52 -44.79 1 9 -1 113 338.358 3 ↓
Mid Mid (pH 6-8) 0.16 -2 -12.26 2 9 0 116 339.366 3 ↓

Analogs

35572125
35572125
35643838
35643838

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan hydrochloride Topotecan hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 60 0.33 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
Z100519-1-O KETR3 (Renal Carcinoma Cells) (cluster #1 Of 2), Other Other 5 0.37 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 13 0.36 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 49 0.33 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 300 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 3800 0.24 Functional ≤ 10μM
Z80105-1-O COR-L23 (Lung Carcinoma Cells) (cluster #1 Of 2), Other Other 20 0.35 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 1200 0.27 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 63 0.33 Functional ≤ 10μM
Z80152-1-O HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other Other 74 0.32 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 52 0.33 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 880 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 1700 0.26 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 440 0.29 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 601 0.28 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.34 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 5550 0.24 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 38 0.34 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 31 0.34 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 45 0.33 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 45 0.33 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 26 0.34 Functional ≤ 10μM
Z80482-2-O SK-MEL-2 (Melanoma Cells) (cluster #2 Of 4), Other Other 140 0.31 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 48 0.33 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 150 0.31 Functional ≤ 10μM
Z80548-1-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #1 Of 5), Other Other 1500 0.26 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 500 0.28 Functional ≤ 10μM
Z80596-1-O WISH (Amniotic Epithelial Cells) (cluster #1 Of 1), Other Other 1300 0.27 Functional ≤ 10μM
Z80623-1-O Panel (56 Tumour Cell Lines) (cluster #1 Of 1), Other Other 160 0.31 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 87 0.32 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 78 0.32 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 104 0.32 Functional ≤ 10μM
Z80799-1-O RPMI 8402 (Pre-T-lymphoblastoid Cells) (cluster #1 Of 1), Other Other 21 0.35 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 1100 0.27 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 56 0.33 Functional ≤ 10μM
Z81020-7-O HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other Other 60 0.33 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 7100 0.23 Functional ≤ 10μM
Z81034-1-O A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other Other 8700 0.23 Functional ≤ 10μM
Z81084-1-O KB VCR R (cluster #1 Of 1), Other Other 339 0.29 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 70 0.32 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 9 0.36 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 5 0.37 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 79 0.32 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 1600 0.26 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 1000 0.27 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3 0.38 Functional ≤ 10μM
Z81342-1-O Tumour Cell Lines (cluster #1 Of 1), Other Other 40 0.33 Functional ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 3100 0.25 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1000 0.27 Binding ≤ 1μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1080 0.27 Binding ≤ 10μM
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 60 0.33 Binding ≤ 10μM
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 49 0.33 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1100 0.27 Functional ≤ 10μM
Z103203 Z103203 A375 13 0.36 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 1090 0.27 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 300 0.29 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1400 0.26 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 3800 0.24 Functional ≤ 10μM
Z80105 Z80105 COR-L23 (Lung Carcinoma Cells) 13.2 0.36 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1000 0.27 Functional ≤ 10μM
Z80145 Z80145 H69 15.9 0.35 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.32 Functional ≤ 10μM
Z80152 Z80152 HCT-8 (Ileocecal Adenocarcinoma) 74 0.32 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1600 0.26 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 1600 0.26 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 12 0.36 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1350 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1100 0.27 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 220 0.30 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 40 0.33 Functional ≤ 10μM
Z81084 Z81084 KB VCR R 339 0.29 Functional ≤ 10μM
Z100519 Z100519 KETR3 (Renal Carcinoma Cells) 4.9 0.38 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 100 0.32 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 9 0.36 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 11.6 0.36 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 5 0.37 Functional ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 1000 0.27 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 1.8 0.39 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1 0.41 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 38 0.34 Functional ≤ 10μM
Z80316 Z80316 NCI-H128 31 0.34 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 610 0.28 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 40 0.33 Functional ≤ 10μM
Z80623 Z80623 Panel (56 Tumour Cell Lines) 160 0.31 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1000 0.27 Functional ≤ 10μM
Z80799 Z80799 RPMI 8402 (Pre-T-lymphoblastoid Cells) 12 0.36 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 26 0.34 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 140 0.31 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 44 0.33 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 149 0.31 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 3.2 0.38 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 104 0.32 Functional ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 1500 0.26 Functional ≤ 10μM
Z81342 Z81342 Tumour Cell Lines 40 0.33 Functional ≤ 10μM
Z80559 Z80559 U251 500 0.28 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 56 0.33 Functional ≤ 10μM
Z80596 Z80596 WISH (Amniotic Epithelial Cells) 1300 0.27 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3100 0.25 ADME/T ≤ 10μM

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) 2.31 6.39 -40.99 3 8 0 108 422.461 3 ↓
Mid Mid (pH 6-8) 2.31 4.23 -51.04 2 8 0 107 421.453 3 ↓
Mid Mid (pH 6-8) 2.31 2.6 -55.53 2 8 0 105 421.453 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sotalol hydrochloride Sotalol hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.39 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.40 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.40 Binding ≤ 10μM
Z81047-1-O Human T-cell Line (cluster #1 Of 2), Other Other 1000 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
Z81047 Z81047 Human T-cell Line 1000 0.47 Functional ≤ 10μM

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) 0.82 0.22 -59.92 3 5 0 85 272.37 6 ↓
Hi High (pH 8-9.5) 0.82 -1.07 -41.57 2 5 -1 80 271.362 6 ↓
Lo Low (pH 4.5-6) 0.82 0.05 -49.18 4 5 1 83 273.378 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sotalol hydrochloride Sotalol hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 9000 0.39 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.40 Binding ≤ 10μM
ADRB3-1-E Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 7200 0.40 Binding ≤ 10μM
Z81047-1-O Human T-cell Line (cluster #1 Of 2), Other Other 1000 0.47 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
ADRB3_HUMAN P13945 Beta-3 Adrenergic Receptor, Human 7200 0.40 Binding ≤ 10μM
Z81047 Z81047 Human T-cell Line 1000 0.47 Functional ≤ 10μM

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
Hi High (pH 8-9.5) 0.82 -0.91 -41.79 2 5 -1 80 271.362 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Triclabendazole Triclabendazole

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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) 5.94 8.77 -7.56 1 3 0 38 359.665 3 ↓
Ref Reference (pH 7) 5.94 8.77 -7.17 1 3 0 38 359.665 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Olmesartan Olmesartan

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AGTR1-1-E Type-1 Angiotensin II Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AGTR1_BOVIN P25104 Angiotensin II Type 1a (AT-1a) Receptor, Bovin 7.7 0.34 Binding ≤ 1μM
AGTR1_BOVIN P25104 Angiotensin II Type 1a (AT-1a) Receptor, Bovin 7.7 0.34 Binding ≤ 10μM

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
Lo Low (pH 4.5-6) 4.12 9.72 -41.19 3 9 0 134 446.511 8 ↓
Lo Low (pH 4.5-6) 4.12 9.62 -36.92 3 9 0 134 446.511 8 ↓

Analogs

33974796
33974796
33974797
33974797
11616768
11616768

Draw Identity 99% 90% 80% 70%

Popular Name: Perospirone Hydrochloride Perospirone Hydrochloride

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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) 3.72 12.61 -44.8 1 6 1 58 427.594 6 ↓
Ref Reference (pH 7) 3.72 12.54 -44.39 1 6 1 58 427.594 6 ↓
Mid Mid (pH 6-8) 3.72 10.4 -12.5 0 6 0 57 426.586 6 ↓

Analogs

4096945
4096945
4096947
4096947
6484599
6484599

Draw Identity 99% 90% 80% 70%

Popular Name: Taxifolin Taxifolin

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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) 0.71 -3.79 -12.73 5 7 0 127 304.254 1 ↓
Ref Reference (pH 7) 0.71 -4.14 -13.36 5 7 0 127 304.254 1 ↓
Hi High (pH 8-9.5) 0.71 -3.14 -52.96 4 7 -1 130 303.246 1 ↓

Analogs

1438
1438

Draw Identity 99% 90% 80% 70%

Popular Name: FENPIVERINIUM BROMIDE FENPIVERINIUM BROMIDE

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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) -0.47 10.33 -39.34 2 3 1 43 337.487 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ramipril Ramipril

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACE-1-E Angiotensin-converting Enzyme (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 4 0.39 Binding ≤ 1μM
ACE_HUMAN P12821 Angiotensin-converting Enzyme, Human 4 0.39 Binding ≤ 10μM

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

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Prazosin Hydrochloride Prazosin Hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 2360 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1500 0.29 Binding ≤ 10μM
AA3R-4-E Adenosine Receptor A3 (cluster #4 Of 6), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.45 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 106 0.35 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 97 0.35 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 97 0.35 Binding ≤ 10μM
DRD4-4-E Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 8300 0.25 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 1585 0.29 Binding ≤ 10μM
MT3-1-E Metallothionein-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
S22A1-1-E Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 9900 0.25 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 1 0.45 Binding ≤ 10μM
Z50597-5-O Rattus Norvegicus (cluster #5 Of 5), Other Other 3000 0.28 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.26 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.86 0.45 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 0.1 0.50 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.254 0.48 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.27 0.48 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.17 0.49 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 0.19 0.49 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.21 0.48 Binding ≤ 1μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.83 0.45 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.2 0.48 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.2 0.48 Binding ≤ 1μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 106 0.35 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 108 0.35 Binding ≤ 1μM
ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 1μM
ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 108 0.35 Binding ≤ 1μM
ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 1μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 108 0.35 Binding ≤ 1μM
MT3_HUMAN P25713 Metallothionein-3, Human 7.8 0.41 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.48 Binding ≤ 1μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 0.55 0.46 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.33 0.47 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.86 0.45 Binding ≤ 10μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 0.1 0.50 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 0.27 0.48 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 0.17 0.49 Binding ≤ 10μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.254 0.48 Binding ≤ 10μM
ADA1B_MESAU P18841 Alpha-1b Adrenergic Receptor, Mesau 0.83 0.45 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 0.19 0.49 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.21 0.48 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.2 0.48 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 0.2 0.48 Binding ≤ 10μM
ADA2A_PIG P18871 Alpha-2a Adrenergic Receptor, Pig 4100 0.27 Binding ≤ 10μM
ADA2A_BOVIN Q28838 Alpha-2a Adrenergic Receptor, Bovin 106 0.35 Binding ≤ 10μM
ADA2A_MOUSE Q01338 Alpha-2a Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 108 0.35 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 10μM
ADA2B_MOUSE P30545 Alpha-2b Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 108 0.35 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 108 0.35 Binding ≤ 10μM
ADA2C_MOUSE Q01337 Alpha-2c Adrenergic Receptor, Mouse 13 0.39 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 0.4 0.47 Binding ≤ 10μM
DRD4_HUMAN P21917 Dopamine D4 Receptor, Human 8300 0.25 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 1584.89319 0.29 Binding ≤ 10μM
MT3_HUMAN P25713 Metallothionein-3, Human 7.8 0.41 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 0.2 0.48 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 3000 0.28 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 2360 0.28 Binding ≤ 10μM
5HT1B_HUMAN P28222 Serotonin 1b (5-HT1b) Receptor, Human 0.55 0.46 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 0.33 0.47 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 1500 0.29 Binding ≤ 10μM
S22A1_HUMAN O15245 Solute Carrier Family 22 Member 1, Human 9900 0.25 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.25 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.13 0.49 Functional ≤ 10μM

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) 1.91 7.64 -36.73 3 9 1 108 384.416 4 ↓
Hi High (pH 8-9.5) 1.91 7.26 -15.54 2 9 0 107 383.408 4 ↓

Analogs

598034
598034

Draw Identity 99% 90% 80% 70%

Popular Name: Terazosin hydrochloride Terazosin hydrochloride

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.31 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 78 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.82 0.45 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2 0.43 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 26 0.38 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.69 0.46 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.9 0.44 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.85 0.45 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1.01 0.45 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 550 0.31 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 7.7 0.41 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 26 0.38 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 170 0.34 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.82 0.45 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2 0.43 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 26 0.38 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.69 0.46 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.9 0.44 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.85 0.45 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1.01 0.45 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 1500 0.29 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 7.7 0.41 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 26 0.38 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 170 0.34 Binding ≤ 10μM

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) 1.31 7.8 -42.42 3 9 1 104 388.448 4 ↓
Hi High (pH 8-9.5) 1.31 7.48 -18.61 2 9 0 103 387.44 4 ↓

Analogs

1271441
1271441

Draw Identity 99% 90% 80% 70%

Popular Name: Terazosin hydrochloride Terazosin hydrochloride

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA1A-1-E Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ADA1B-1-E Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 30 0.38 Binding ≤ 10μM
ADA1D-1-E Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 4 0.42 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 550 0.31 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.40 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 78 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.82 0.45 Binding ≤ 1μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2 0.43 Binding ≤ 1μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 26 0.38 Binding ≤ 1μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.69 0.46 Binding ≤ 1μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.9 0.44 Binding ≤ 1μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.85 0.45 Binding ≤ 1μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1.01 0.45 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 550 0.31 Binding ≤ 1μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 7.7 0.41 Binding ≤ 1μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 26 0.38 Binding ≤ 1μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 170 0.34 Binding ≤ 1μM
ADA1A_RAT P43140 Alpha-1a Adrenergic Receptor, Rat 0.82 0.45 Binding ≤ 10μM
ADA1A_HUMAN P35348 Alpha-1a Adrenergic Receptor, Human 2 0.43 Binding ≤ 10μM
ADA1A_BOVIN P18130 Alpha-1a Adrenergic Receptor, Bovin 26 0.38 Binding ≤ 10μM
ADA1B_HUMAN P35368 Alpha-1b Adrenergic Receptor, Human 0.69 0.46 Binding ≤ 10μM
ADA1B_RAT P15823 Alpha-1b Adrenergic Receptor, Rat 1.9 0.44 Binding ≤ 10μM
ADA1D_HUMAN P25100 Alpha-1d Adrenergic Receptor, Human 0.85 0.45 Binding ≤ 10μM
ADA1D_RAT P23944 Alpha-1d Adrenergic Receptor, Rat 1.01 0.45 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 1500 0.29 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 7.7 0.41 Binding ≤ 10μM
ADA2B_HUMAN P18089 Alpha-2b Adrenergic Receptor, Human 26 0.38 Binding ≤ 10μM
ADA2C_HUMAN P18825 Alpha-2c Adrenergic Receptor, Human 170 0.34 Binding ≤ 10μM

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) 1.31 7.78 -39.71 3 9 1 104 388.448 4 ↓
Hi High (pH 8-9.5) 1.31 7.48 -19.52 2 9 0 103 387.44 4 ↓

Analogs

1802
1802

Draw Identity 99% 90% 80% 70%

Popular Name: Nifedipine Nifedipine

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA1R-1-E Adenosine A1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 2890 0.31 Binding ≤ 10μM
AA2AR-4-E Adenosine A2a Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 10000 0.28 Binding ≤ 10μM
AA3R-1-E Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic Eukaryotes 8290 0.28 Binding ≤ 10μM
CAC1A-1-E Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1B-1-E Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
CAC1E-1-E Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1G-1-E Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1H-1-E Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
CAC1I-1-E Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.50 Binding ≤ 10μM
KCNA5-1-E Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic Eukaryotes 6100 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 5), Eukaryotic Eukaryotes 4300 0.30 Binding ≤ 10μM
CAC1C-1-E Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
CAC1D-1-E Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.48 Functional ≤ 10μM
TRPA1-4-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #4 Of 6), Eukaryotic Eukaryotes 400 0.36 Functional ≤ 10μM
CP3A4-2-E Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic Eukaryotes 10000 0.28 ADME/T ≤ 10μM
Z50592-1-O Oryctolagus Cuniculus (cluster #1 Of 1), Other Other 1 0.50 Binding ≤ 10μM
Z102306-1-O Aorta (cluster #1 Of 6), Other Other 20 0.43 Functional ≤ 10μM
Z102372-1-O Aorta (cluster #1 Of 1), Other Other 9 0.45 Functional ≤ 10μM
Z102380-2-O Ileum (cluster #2 Of 3), Other Other 15 0.44 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.29 Functional ≤ 10μM
Z50512-1-O Cavia Porcellus (cluster #1 Of 7), Other Other 6000 0.29 Functional ≤ 10μM
Z50590-1-O Sus Scrofa (cluster #1 Of 1), Other Other 4 0.47 Functional ≤ 10μM
Z50592-3-O Oryctolagus Cuniculus (cluster #3 Of 8), Other Other 7 0.46 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 9 0.45 Functional ≤ 10μM
Z80051-1-O C6-BU-1 (cluster #1 Of 1), Other Other 1000 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50592 Z50592 Oryctolagus Cuniculus 1 0.50 Binding ≤ 1μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1C_RABIT P15381 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rabit 1 0.50 Binding ≤ 1μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.4 0.53 Binding ≤ 1μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 2.5 0.48 Binding ≤ 1μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1A_RAT P54282 Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1G_RAT O54898 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1H_RAT Q9EQ60 Voltage-gated T-type Calcium Channel Alpha-1H Subunit, Rat 0.53 0.52 Binding ≤ 1μM
CAC1I_RAT Q9Z0Y8 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Rat 0.53 0.52 Binding ≤ 1μM
AA1R_RAT P25099 Adenosine A1 Receptor, Rat 10000 0.28 Binding ≤ 10μM
AA2AR_RAT P30543 Adenosine A2a Receptor, Rat 10000 0.28 Binding ≤ 10μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 10000 0.28 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 4300 0.30 Binding ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 1 0.50 Binding ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 0.4 0.53 Binding ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1C_RABIT P15381 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rabit 1 0.50 Binding ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 2.5 0.48 Binding ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1B_RAT Q02294 Voltage-gated N-type Calcium Channel Alpha-1B Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1A_RAT P54282 Voltage-gated P/Q-type Calcium Channel Alpha-1A Subunit, Rat 0.53 0.52 Binding ≤ 10μM
KCNA5_HUMAN P22460 Voltage-gated Potassium Channel Subunit Kv1.5, Human 6100 0.29 Binding ≤ 10μM
CAC1E_RAT Q07652 Voltage-gated R-type Calcium Channel Alpha-1E Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1G_RAT O54898 Voltage-gated T-type Calcium Channel Alpha-1G Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1H_RAT Q9EQ60 Voltage-gated T-type Calcium Channel Alpha-1H Subunit, Rat 0.53 0.52 Binding ≤ 10μM
CAC1I_RAT Q9Z0Y8 Voltage-gated T-type Calcium Channel Alpha-1I Subunit, Rat 0.53 0.52 Binding ≤ 10μM
Z102372 Z102372 Aorta 9 0.45 Functional ≤ 10μM
Z102306 Z102306 Aorta 20 0.43 Functional ≤ 10μM
Z80051 Z80051 C6-BU-1 1000 0.34 Functional ≤ 10μM
Z50512 Z50512 Cavia Porcellus 14 0.44 Functional ≤ 10μM
Z102380 Z102380 Ileum 14.7 0.44 Functional ≤ 10μM
Z50592 Z50592 Oryctolagus Cuniculus 0.5 0.52 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 7943.28235 0.29 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 1.16 0.50 Functional ≤ 10μM
Z50590 Z50590 Sus Scrofa 3.6 0.47 Functional ≤ 10μM
TRPA1_MOUSE Q8BLA8 Transient Receptor Potential Cation Channel Subfamily A Member 1, Mouse 400 0.36 Functional ≤ 10μM
CAC1C_RAT P22002 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rat 2.53 0.48 Functional ≤ 10μM
CAC1C_RABIT P15381 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Rabit 2.9 0.48 Functional ≤ 10μM
CAC1C_HUMAN Q13936 Voltage-gated L-type Calcium Channel Alpha-1C Subunit, Human 2.5 0.48 Functional ≤ 10μM
CAC1D_HUMAN Q01668 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Human 2.5 0.48 Functional ≤ 10μM
CAC1D_RAT P27732 Voltage-gated L-type Calcium Channel Alpha-1D Subunit, Rat 2.53 0.48 Functional ≤ 10μM
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 10000 0.28 ADME/T ≤ 10μM

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) 2.32 8.22 -42.09 0 8 -1 117 345.331 5 ↓
Ref Reference (pH 7) 2.32 7.84 -40.28 0 8 -1 117 345.331 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: SCH23390 SCH23390

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 74 0.50 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.52 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 768 0.43 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3981 0.38 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.64 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.1 0.70 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.1 0.70 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.1 0.70 Binding ≤ 1μM
ADCY5_HUMAN O95622 Adenylate Cyclase Type V, Human 1.3 0.62 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.1 0.70 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.1 0.70 Binding ≤ 1μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 0.47 0.65 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.1 0.70 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 74 0.50 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 74 0.50 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.12 0.69 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 0.1 0.70 Binding ≤ 1μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 0.4 0.66 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 0.5 0.65 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.17 0.68 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 768 0.43 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2.8 0.60 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.48 0.65 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 10.8 0.56 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 13 0.55 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 12.51 0.55 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.2 0.56 Binding ≤ 1μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 9.2 0.56 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.64 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.1 0.70 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.1 0.70 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.1 0.70 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.1 0.70 Binding ≤ 10μM
ADCY5_HUMAN O95622 Adenylate Cyclase Type V, Human 1.3 0.62 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.1 0.70 Binding ≤ 10μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 0.47 0.65 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.1 0.70 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 74 0.50 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 74 0.50 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 0.5 0.65 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.17 0.68 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.12 0.69 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 0.1 0.70 Binding ≤ 10μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 0.4 0.66 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 10μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 1210 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.42 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 768 0.43 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2.8 0.60 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.48 0.65 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 10.8 0.56 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 13 0.55 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 12.51 0.55 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.2 0.56 Binding ≤ 10μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 9.2 0.56 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.28 0.67 Functional ≤ 10μM

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) 3.89 8.28 -39.17 2 2 1 25 288.798 1 ↓
Hi High (pH 8-9.5) 3.89 9.05 -61.19 1 2 0 27 287.79 1 ↓
Hi High (pH 8-9.5) 3.89 8.63 -45.42 0 2 -1 26 286.782 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (-)TAN-67; C20168 (-)TAN-67; C20168

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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 1 0.48 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 732 0.33 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 284 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 1.44 0.48 Binding ≤ 1μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 732.45 0.33 Binding ≤ 1μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 284.14 0.35 Binding ≤ 1μM
OPRD_MOUSE P32300 Delta Opioid Receptor, Mouse 1.44 0.48 Binding ≤ 10μM
OPRK_CAVPO P41144 Kappa Opioid Receptor, Guinea Pig 732.45 0.33 Binding ≤ 10μM
OPRM_MOUSE P42866 Mu Opioid Receptor, Mouse 284.14 0.35 Binding ≤ 10μM

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) 4.24 8.91 -53.21 2 3 1 38 345.466 1 ↓
Mid Mid (pH 6-8) 4.24 9.29 -91.65 3 3 2 39 346.474 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Salmeterol Salmeterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 801 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.24 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 15 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 801 0.28 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2300 0.26 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 3.5 0.39 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.1 0.47 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 15 0.37 Functional ≤ 10μM

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) 3.94 6.12 -47.64 5 5 1 87 416.582 16 ↓
Hi High (pH 8-9.5) 3.94 4.71 -9.45 4 5 0 82 415.574 16 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Salmeterol Salmeterol

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADRB1-1-E Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 801 0.28 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 3 0.40 Binding ≤ 10μM
ADRB2-1-E Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 4 0.39 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.24 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 15 0.37 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 801 0.28 Binding ≤ 1μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 1μM
ADRB1_HUMAN P08588 Beta-1 Adrenergic Receptor, Human 2300 0.26 Binding ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.39 0.44 Binding ≤ 10μM
ADRB2_CAVPO Q8K4Z4 Beta-2 Adrenergic Receptor, Guinea Pig 3.5 0.39 Functional ≤ 10μM
ADRB2_HUMAN P07550 Beta-2 Adrenergic Receptor, Human 0.1 0.47 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.23 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 15 0.37 Functional ≤ 10μM

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) 3.94 6.19 -46.77 5 5 1 87 416.582 16 ↓
Hi High (pH 8-9.5) 3.94 4.83 -9.23 4 5 0 82 415.574 16 ↓

Analogs

33748262
33748262

Draw Identity 99% 90% 80% 70%

Popular Name: CPD000466297; SDM25N CPD000466297; SDM25N

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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) 4.12 6.13 -47.35 4 5 1 70 415.513 2 ↓

Analogs

5820938
5820938

Draw Identity 99% 90% 80% 70%

Popular Name: Prostaglandin E1 Prostaglandin E1

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
PE2R1-2-E Prostanoid EP1 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 6 0.46 Binding ≤ 10μM
PE2R2-2-E Prostanoid EP2 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 41 0.41 Binding ≤ 10μM
PE2R3-2-E Prostanoid EP3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
PE2R4-2-E Prostanoid EP4 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.48 Binding ≤ 10μM
PI2R-2-E Prostanoid IP Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 150 0.38 Binding ≤ 10μM
PE2R4-1-E Prostanoid EP4 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.47 Functional ≤ 10μM
Z50587-5-O Homo Sapiens (cluster #5 Of 9), Other Other 70 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
PE2R1_MOUSE P35375 Prostanoid EP1 Receptor, Mouse 22 0.43 Binding ≤ 1μM
PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 22 0.43 Binding ≤ 1μM
PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 5 0.46 Binding ≤ 1μM
PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 3.1 0.48 Binding ≤ 1μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 150 0.38 Binding ≤ 1μM
PE2R1_MOUSE P35375 Prostanoid EP1 Receptor, Mouse 22 0.43 Binding ≤ 10μM
PE2R2_MOUSE Q62053 Prostanoid EP2 Receptor, Mouse 22 0.43 Binding ≤ 10μM
PE2R3_MOUSE P30557 Prostanoid EP3 Receptor, Mouse 5 0.46 Binding ≤ 10μM
PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 3.1 0.48 Binding ≤ 10μM
PI2R_HUMAN P43119 Prostanoid IP Receptor, Human 1400 0.33 Binding ≤ 10μM
Z50587 Z50587 Homo Sapiens 70 0.40 Functional ≤ 10μM
PE2R4_MOUSE P32240 Prostanoid EP4 Receptor, Mouse 2.5 0.48 Functional ≤ 10μM

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) 3.36 7.89 -49.67 2 5 -1 98 353.479 13 ↓
Lo Low (pH 4.5-6) 3.36 5.91 -10.15 3 5 0 95 354.487 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CGS 12066B CGS 12066B

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-4-E Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic Eukaryotes 19 0.45 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 339 0.38 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 123 0.40 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.30 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 6800 0.30 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 6800 0.30 Binding ≤ 10μM
5HT3A-2-E Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic Eukaryotes 1318 0.34 Binding ≤ 10μM
5HT3B-1-E Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1318 0.34 Binding ≤ 10μM
5HT3C-1-E Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1318 0.34 Binding ≤ 10μM
5HT3D-1-E Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1318 0.34 Binding ≤ 10μM
5HT3E-1-E Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1318 0.34 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 6310 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 19 0.45 Binding ≤ 1μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 46.7735141 0.43 Binding ≤ 1μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 150 0.40 Binding ≤ 1μM
5HT1D_PIG P79400 Serotonin 1d (5-HT1d) Receptor, Pig 123.026877 0.40 Binding ≤ 1μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 35 0.43 Binding ≤ 1μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 19 0.45 Binding ≤ 10μM
5HT1A_HUMAN P08908 Serotonin 1a (5-HT1a) Receptor, Human 46.7735141 0.43 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 150 0.40 Binding ≤ 10μM
5HT1D_PIG P79400 Serotonin 1d (5-HT1d) Receptor, Pig 123.026877 0.40 Binding ≤ 10μM
5HT1D_HUMAN P28221 Serotonin 1d (5-HT1d) Receptor, Human 35 0.43 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 6800 0.30 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 6800 0.30 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 6800 0.30 Binding ≤ 10μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 1318.25674 0.34 Binding ≤ 10μM
5HT3A_RAT P35563 Serotonin 3a (5-HT3a) Receptor, Rat 1318.25674 0.34 Binding ≤ 10μM
5HT3B_RAT Q9JJ16 Serotonin 3b (5-HT3b) Receptor, Rat 1318.25674 0.34 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 1318.25674 0.34 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 1318.25674 0.34 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 1318.25674 0.34 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 1318.25674 0.34 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.29 Functional ≤ 10μM

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) 3.62 10.6 -44.27 1 4 1 25 335.353 2 ↓
Mid Mid (pH 6-8) 3.62 8.17 -8.23 0 4 0 24 334.345 2 ↓

Analogs

8830624
8830624
33884202
33884202
1909
1909

Draw Identity 99% 90% 80% 70%

Popular Name: Pergolide Mesylate Pergolide Mesylate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 50 0.46 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 7943 0.32 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
DRD2-23-E Dopamine D2 Receptor (cluster #23 Of 24), Eukaryotic Eukaryotes 70 0.46 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 70 0.46 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 50 0.46 Binding ≤ 1μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 50 0.46 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 70 0.46 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 70 0.46 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 70 0.46 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 70 0.46 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 70 0.46 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 50 0.46 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 70 0.46 Binding ≤ 10μM
DRD2_BOVIN P20288 Dopamine D2 Receptor, Bovin 50 0.46 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 70 0.46 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 70 0.46 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 70 0.46 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3981.07171 0.34 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.1 0.64 Functional ≤ 10μM

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) 3.97 11.27 -39.66 2 2 1 20 315.506 4 ↓
Hi High (pH 8-9.5) 3.97 9.08 -5.67 1 2 0 19 314.498 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: PARECOXIB SODIUM PARECOXIB SODIUM

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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) 3.49 5.33 -52.38 0 6 -1 96 369.422 5 ↓
Lo Low (pH 4.5-6) 3.31 7.06 -16.88 1 6 0 89 370.43 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: MELPERONE HYDROCHLORIDE MELPERONE HYDROCHLORIDE

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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) 3.34 10.41 -42.03 1 2 1 22 264.364 5 ↓

Analogs

38413756
38413756

Draw Identity 99% 90% 80% 70%

Popular Name: Imatinib Imatinib

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
A1Z199-1-E BCR/ABL P210 Fusion Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.23 Binding ≤ 10μM
ABCG2-2-E ATP-binding Cassette Sub-family G Member 2 (cluster #2 Of 2), Eukaryotic Eukaryotes 4898 0.20 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.30 Binding ≤ 10μM
ABL2-1-E Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.31 Binding ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 1), Eukaryotic Eukaryotes 473 0.24 Binding ≤ 10μM
BLK-1-E Tyrosine-protein Kinase BLK (cluster #1 Of 1), Eukaryotic Eukaryotes 520 0.24 Binding ≤ 10μM
BRAF-1-E Serine/threonine-protein Kinase B-raf (cluster #1 Of 1), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
CAH1-1-E Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic Eukaryotes 32 0.28 Binding ≤ 10μM
CAH12-1-E Carbonic Anhydrase XII (cluster #1 Of 9), Eukaryotic Eukaryotes 980 0.23 Binding ≤ 10μM
CAH13-2-E Carbonic Anhydrase XIII (cluster #2 Of 7), Eukaryotic Eukaryotes 7450 0.19 Binding ≤ 10μM
CAH14-8-E Carbonic Anhydrase XIV (cluster #8 Of 8), Eukaryotic Eukaryotes 468 0.24 Binding ≤ 10μM
CAH15-2-E Carbonic Anhydrase 15 (cluster #2 Of 6), Eukaryotic Eukaryotes 78 0.27 Binding ≤ 10μM
CAH2-1-E Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic Eukaryotes 30 0.28 Binding ≤ 10μM
CAH3-1-E Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic Eukaryotes 528 0.24 Binding ≤ 10μM
CAH4-1-E Carbonic Anhydrase IV (cluster #1 Of 16), Eukaryotic Eukaryotes 4553 0.20 Binding ≤ 10μM
CAH6-1-E Carbonic Anhydrase VI (cluster #1 Of 8), Eukaryotic Eukaryotes 392 0.24 Binding ≤ 10μM
CAH7-1-E Carbonic Anhydrase VII (cluster #1 Of 8), Eukaryotic Eukaryotes 109 0.26 Binding ≤ 10μM
CAH9-1-E Carbonic Anhydrase IX (cluster #1 Of 11), Eukaryotic Eukaryotes 76 0.27 Binding ≤ 10μM
CDK19-1-E Cell Division Cycle 2-like Protein Kinase 6 (cluster #1 Of 1), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
CLK1-2-E Dual Specificty Protein Kinase CLK1 (cluster #2 Of 2), Eukaryotic Eukaryotes 4500 0.20 Binding ≤ 10μM
CLK4-1-E Dual Specificity Protein Kinase CLK4 (cluster #1 Of 2), Eukaryotic Eukaryotes 4200 0.20 Binding ≤ 10μM
CSF1R-1-E Macrophage Colony-stimulating Factor 1 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 960 0.23 Binding ≤ 10μM
DDR1-1-E Epithelial Discoidin Domain-containing Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 43 0.28 Binding ≤ 10μM
DDR2-1-E Discoidin Domain-containing Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 15 0.30 Binding ≤ 10μM
EGFR-1-E Epidermal Growth Factor Receptor ErbB1 (cluster #1 Of 4), Eukaryotic Eukaryotes 7600 0.19 Binding ≤ 10μM
EPHA8-1-E Ephrin Type-A Receptor 8 (cluster #1 Of 1), Eukaryotic Eukaryotes 2100 0.21 Binding ≤ 10μM
FGR-1-E Tyrosine-protein Kinase FGR (cluster #1 Of 2), Eukaryotic Eukaryotes 2400 0.21 Binding ≤ 10μM
FRK-1-E Tyrosine-protein Kinase FRK (cluster #1 Of 1), Eukaryotic Eukaryotes 3500 0.21 Binding ≤ 10μM
FYN-1-E Tyrosine-protein Kinase FYN (cluster #1 Of 5), Eukaryotic Eukaryotes 5500 0.20 Binding ≤ 10μM
GAK-1-E Serine/threonine-protein Kinase GAK (cluster #1 Of 2), Eukaryotic Eukaryotes 3600 0.21 Binding ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 97 0.27 Binding ≤ 10μM
KSYK-1-E Tyrosine-protein Kinase SYK (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
LCK-1-E Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic Eukaryotes 62 0.27 Binding ≤ 10μM
LYN-1-E Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic Eukaryotes 220 0.25 Binding ≤ 10μM
MELK-1-E Maternal Embryonic Leucine Zipper Kinase (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.22 Binding ≤ 10μM
MK08-1-E Mitogen-activated Protein Kinase 8 (cluster #1 Of 5), Eukaryotic Eukaryotes 5000 0.20 Binding ≤ 10μM
MK09-1-E C-Jun N-terminal Kinase 2 (cluster #1 Of 3), Eukaryotic Eukaryotes 5200 0.20 Binding ≤ 10μM
MK10-1-E C-Jun N-terminal Kinase 3 (cluster #1 Of 2), Eukaryotic Eukaryotes 3300 0.21 Binding ≤ 10μM
MLTK-1-E Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 2600 0.21 Binding ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Binding ≤ 10μM
PGFRB-1-E Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 72 0.27 Binding ≤ 10μM
PLK4-1-E Serine/threonine-protein Kinase PLK4 (cluster #1 Of 1), Eukaryotic Eukaryotes 9000 0.19 Binding ≤ 10μM
RAF1-1-E Serine/threonine-protein Kinase RAF (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.22 Binding ≤ 10μM
ST17A-1-E Serine/threonine-protein Kinase 17A (cluster #1 Of 2), Eukaryotic Eukaryotes 5300 0.20 Binding ≤ 10μM
TNI3K-1-E Serine/threonine-protein Kinase TNNI3K (cluster #1 Of 1), Eukaryotic Eukaryotes 4300 0.20 Binding ≤ 10μM
ABL1-1-E Tyrosine-protein Kinase ABL (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
BCR-1-E Breakpoint Cluster Region Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 90 0.27 Functional ≤ 10μM
KIT-1-E Stem Cell Growth Factor Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.20 Functional ≤ 10μM
PGFRA-1-E Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 96 0.27 Functional ≤ 10μM
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 9000 0.19 Functional ≤ 10μM
Z80036-1-O BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other Other 9100 0.19 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 60 0.27 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 6 0.31 Functional ≤ 10μM
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 10000 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 204 0.25 Binding ≤ 1μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1.1 0.34 Binding ≤ 1μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.27 Binding ≤ 1μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 31.9 0.28 Binding ≤ 1μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30.2 0.28 Binding ≤ 1μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 528 0.24 Binding ≤ 1μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 75.7 0.27 Binding ≤ 1μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 392 0.24 Binding ≤ 1μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 109 0.26 Binding ≤ 1μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 980 0.23 Binding ≤ 1μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 468 0.24 Binding ≤ 1μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 141 0.26 Binding ≤ 1μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 0.7 0.35 Binding ≤ 1μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 19 0.29 Binding ≤ 1μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 160 0.26 Binding ≤ 1μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 14 0.30 Binding ≤ 1μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 1000 0.23 Binding ≤ 1μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 100 0.26 Binding ≤ 1μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 10.8 0.30 Binding ≤ 1μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 430 0.24 Binding ≤ 1μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 10 0.30 Binding ≤ 1μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 520 0.24 Binding ≤ 1μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 160 0.26 Binding ≤ 1μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 220 0.25 Binding ≤ 1μM
ABCG2_HUMAN Q9UNQ0 ATP-binding Cassette Sub-family G Member 2, Human 3380 0.21 Binding ≤ 10μM
A1Z199_HUMAN A1Z199 BCR/ABL P210 Fusion Protein, Human 204 0.25 Binding ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 1.1 0.34 Binding ≤ 10μM
MK08_HUMAN P45983 C-Jun N-terminal Kinase 1, Human 3200 0.21 Binding ≤ 10μM
MK09_HUMAN P45984 C-Jun N-terminal Kinase 2, Human 5200 0.20 Binding ≤ 10μM
MK10_HUMAN P53779 C-Jun N-terminal Kinase 3, Human 3100 0.21 Binding ≤ 10μM
CAH15_MOUSE Q99N23 Carbonic Anhydrase 15, Mouse 78 0.27 Binding ≤ 10μM
CAH1_HUMAN P00915 Carbonic Anhydrase I, Human 31.9 0.28 Binding ≤ 10μM
CAH2_HUMAN P00918 Carbonic Anhydrase II, Human 30.2 0.28 Binding ≤ 10μM
CAH3_HUMAN P07451 Carbonic Anhydrase III, Human 528 0.24 Binding ≤ 10μM
CAH4_HUMAN P22748 Carbonic Anhydrase IV, Human 4553 0.20 Binding ≤ 10μM
CAH9_HUMAN Q16790 Carbonic Anhydrase IX, Human 75.7 0.27 Binding ≤ 10μM
CAH6_HUMAN P23280 Carbonic Anhydrase VI, Human 392 0.24 Binding ≤ 10μM
CAH7_HUMAN P43166 Carbonic Anhydrase VII, Human 109 0.26 Binding ≤ 10μM
CAH12_HUMAN O43570 Carbonic Anhydrase XII, Human 980 0.23 Binding ≤ 10μM
CAH13_MOUSE Q9D6N1 Carbonic Anhydrase XIII, Mouse 7450 0.19 Binding ≤ 10μM
CAH14_HUMAN Q9ULX7 Carbonic Anhydrase XIV, Human 468 0.24 Binding ≤ 10μM
CDK19_HUMAN Q9BWU1 Cell Division Cycle 2-like Protein Kinase 6, Human 5500 0.20 Binding ≤ 10μM
DDR2_HUMAN Q16832 Discoidin Domain-containing Receptor 2, Human 141 0.26 Binding ≤ 10μM
CLK4_HUMAN Q9HAZ1 Dual Specificity Protein Kinase CLK4, Human 2100 0.21 Binding ≤ 10μM
CLK1_HUMAN P49759 Dual Specificty Protein Kinase CLK1, Human 4500 0.20 Binding ≤ 10μM
EPHA8_HUMAN P29322 Ephrin Type-A Receptor 8, Human 1400 0.22 Binding ≤ 10μM
EGFR_HUMAN P00533 Epidermal Growth Factor Receptor ErbB1, Human 7600 0.19 Binding ≤ 10μM
DDR1_HUMAN Q08345 Epithelial Discoidin Domain-containing Receptor 1, Human 0.7 0.35 Binding ≤ 10μM
CSF1R_HUMAN P07333 Macrophage Colony Stimulating Factor Receptor, Human 1274 0.22 Binding ≤ 10μM
MELK_HUMAN Q14680 Maternal Embryonic Leucine Zipper Kinase, Human 1900 0.22 Binding ≤ 10μM
MLTK_HUMAN Q9NYL2 Mixed Lineage Kinase 7, Human 2600 0.21 Binding ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 160 0.26 Binding ≤ 10μM
PGFRB_HUMAN P09619 Platelet-derived Growth Factor Receptor Beta, Human 14 0.30 Binding ≤ 10μM
ST17A_HUMAN Q9UEE5 Serine/threonine-protein Kinase 17A, Human 2800 0.21 Binding ≤ 10μM
BRAF_HUMAN P15056 Serine/threonine-protein Kinase B-raf, Human 3300 0.21 Binding ≤ 10μM
GAK_HUMAN O14976 Serine/threonine-protein Kinase GAK, Human 1000 0.23 Binding ≤ 10μM
PLK4_HUMAN O00444 Serine/threonine-protein Kinase PLK4, Human 7800 0.19 Binding ≤ 10μM
RAF1_HUMAN P04049 Serine/threonine-protein Kinase RAF, Human 1700 0.22 Binding ≤ 10μM
TNI3K_HUMAN Q59H18 Serine/threonine-protein Kinase TNNI3K, Human 4300 0.20 Binding ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 100 0.26 Binding ≤ 10μM
ABL1_MOUSE P00520 Tyrosine-protein Kinase ABL, Mouse 10.8 0.30 Binding ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 430 0.24 Binding ≤ 10μM
ABL2_HUMAN P42684 Tyrosine-protein Kinase ABL2, Human 10 0.30 Binding ≤ 10μM
BLK_HUMAN P51451 Tyrosine-protein Kinase BLK, Human 520 0.24 Binding ≤ 10μM
FGR_HUMAN P09769 Tyrosine-protein Kinase FGR, Human 2400 0.21 Binding ≤ 10μM
FRK_HUMAN P42685 Tyrosine-protein Kinase FRK, Human 1500 0.22 Binding ≤ 10μM
FYN_HUMAN P06241 Tyrosine-protein Kinase FYN, Human 3100 0.21 Binding ≤ 10μM
LCK_HUMAN P06239 Tyrosine-protein Kinase LCK, Human 160 0.26 Binding ≤ 10μM
LYN_HUMAN P07948 Tyrosine-protein Kinase Lyn, Human 220 0.25 Binding ≤ 10μM
KSYK_HUMAN P43405 Tyrosine-protein Kinase SYK, Human 5000 0.20 Binding ≤ 10μM
Z80036 Z80036 BaF3 (IL-3-dependent Pro-B-cells) 400 0.24 Functional ≤ 10μM
BCR_HUMAN P11274 Breakpoint Cluster Region Protein, Human 90 0.27 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 10000 0.19 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 60 0.27 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 90 0.27 Functional ≤ 10μM
PGFRA_HUMAN P16234 Platelet-derived Growth Factor Receptor Alpha, Human 96 0.27 Functional ≤ 10μM
KIT_HUMAN P10721 Stem Cell Growth Factor Receptor, Human 219 0.25 Functional ≤ 10μM
Z50466 Z50466 Trypanosoma Cruzi 9000 0.19 Functional ≤ 10μM
ABL1_HUMAN P00519 Tyrosine-protein Kinase ABL, Human 90 0.27 Functional ≤ 10μM

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) 3.89 13.15 -49.4 3 8 1 87 494.623 7 ↓
Mid Mid (pH 6-8) 3.89 13.03 -52.36 3 8 1 87 494.623 7 ↓
Mid Mid (pH 6-8) 3.89 10.78 -14.7 2 8 0 86 493.615 7 ↓

Analogs

1536786
1536786

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Popular Name: MDL-73005EF MDL-73005EF

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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) 1.45 7.83 -43.72 2 6 1 72 359.446 5 ↓
Mid Mid (pH 6-8) 1.45 6.47 -11.81 1 6 0 68 358.438 5 ↓

Analogs

1999423
1999423

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Popular Name: MDL-73005EF MDL-73005EF

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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) 1.45 7.85 -43.46 2 6 1 72 359.446 5 ↓
Mid Mid (pH 6-8) 1.45 6.48 -12.63 1 6 0 68 358.438 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Huperzine A Huperzine A

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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 -1.89 -54.12 4 3 1 60 243.33 0 ↓
Mid Mid (pH 6-8) 3.11 -3.29 -50.81 4 3 1 60 243.33 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Clobenpropit dihydrobromide Clobenpropit dihydrobromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-1-E Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
HRH4-2-E Histamine H4 Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 5 0.58 Binding ≤ 10μM
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 1 0.63 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.338844156 0.66 Binding ≤ 1μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 0.6 0.65 Binding ≤ 1μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 10 0.56 Binding ≤ 1μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 0.6 0.65 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.338844156 0.66 Binding ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Binding ≤ 10μM
HRH4_HUMAN Q9H3N8 Histamine H4 Receptor, Human 10 0.56 Binding ≤ 10μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.58 0.65 Functional ≤ 10μM
HRH3_RAT Q9QYN8 Histamine H3 Receptor, Rat 0.18 0.68 Functional ≤ 10μM
HRH3_MOUSE P58406 Histamine H3 Receptor, Mouse 1 0.63 Functional ≤ 10μM

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) 2.54 8.47 -84.45 5 4 2 70 310.854 7 ↓
Hi High (pH 8-9.5) 2.67 8.11 -8.6 3 4 0 65 308.838 8 ↓
Mid Mid (pH 6-8) 2.67 8.13 -38.57 4 4 1 66 309.846 8 ↓

Analogs

531272
531272

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Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 8000 0.38 Functional ≤ 10μM

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) 5.00 10.53 -34.64 1 1 1 4 280.863 5 ↓

Analogs

4759
4759

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Popular Name: SIBUTRAMINE HYDROCHLORIDE SIBUTRAMINE HYDROCHLORIDE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50466-1-O Trypanosoma Cruzi (cluster #1 Of 8), Other Other 8000 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50466 Z50466 Trypanosoma Cruzi 8000 0.38 Functional ≤ 10μM

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) 5.00 10.74 -33.26 1 1 1 4 280.863 5 ↓

Analogs

8551464
8551464
1529463
1529463
1530629
1530629

Draw Identity 99% 90% 80% 70%

Popular Name: Estropipate Estropipate

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
STS-1-E Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic Eukaryotes 7600 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
STS_HUMAN P08842 Steryl-sulfatase Precursor, Human 7600 0.30 Binding ≤ 10μM

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) 0.84 6.27 -49.4 0 5 -1 84 349.428 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Desloratadine Desloratadine

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 Binding ≤ 1μM
HRH1_HUMAN P35367 Histamine H1 Receptor, Human 0.97 0.57 Binding ≤ 10μM

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) 3.53 10 -42.36 2 2 1 29 311.836 0 ↓

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page.format = targets
page.num = 1
catalog.name = nihcc
filter.purchasability = purchasable

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'nihcc' AND ci.sub_id_fk IN (SELECT ci.sub_id_fk AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

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