UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4S,5R)-3-butyl-3-ethyl-1,1-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4800 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 4800 0.29 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) 4.87 8.38 -13.2 1 3 0 54 372.53 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4S,5S)-3-butyl-3-ethyl-1,1-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2000 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2000 0.31 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) 4.87 9 -12.52 1 3 0 54 372.53 5 ↓

Analogs

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Popular Name: (3S,4R,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4R,5S)-3-butyl-3-ethyl-1,1-d…

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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) 4.87 8.34 -13.47 1 3 0 54 372.53 5 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepine-4,8-diol (3S,4R,5R)-3-butyl-3-ethyl-1,1-d…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 90 0.37 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 90 0.37 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) 4.37 6.15 -14.71 2 4 0 75 388.529 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2670 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2670 0.22 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) 5.67 9.56 -17.15 2 7 0 104 503.661 8 ↓

Analogs

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Popular Name: benzyl benzyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 400 0.24 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 400 0.24 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) 6.15 11.32 -17.16 2 6 0 93 521.679 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1300 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 1300 0.24 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) 5.74 9.37 -15.99 2 6 0 93 487.662 8 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-7-(hexylamino)-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4R,5R)-3-butyl-3-ethyl-7-(he…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1670 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 1670 0.25 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) 7.15 11.88 -12.2 2 4 0 66 471.707 11 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-7-dimethylamino-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4R,5R)-3-butyl-7-dimethylami…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 5 0.40 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 5 0.40 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) 4.95 9.46 -13.62 1 4 0 58 415.599 6 ↓

Analogs

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Popular Name: N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]aceta N-[(3S,4R,5R)-3-butyl-3-ethyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 90 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 90 0.33 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 90 0.33 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) 4.07 8.02 -19.5 2 5 0 83 429.582 6 ↓

Analogs

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Popular Name: N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]hexan N-[(3S,4R,5R)-3-butyl-3-ethyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 300 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 300 0.27 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 300 0.27 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) 6.47 11.15 -19.15 2 5 0 83 485.69 10 ↓

Analogs

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Popular Name: N-[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]metha N-[(3S,4R,5R)-3-butyl-3-ethyl-4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 600 0.28 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 600 0.28 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) 4.08 5.75 -20.1 2 6 0 101 465.637 7 ↓
Hi High (pH 8-9.5) 4.08 5.83 -47.22 1 6 -1 103 464.629 7 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methylsulfanyl-1,1-dioxo-4,5-dihydro-2H-benzo[f]thie (3S,4R,5R)-3-butyl-3-ethyl-5-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 19 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 19 0.37 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 19 0.37 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) 5.45 9.97 -14.29 1 3 0 54 436.614 6 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-1,1-dioxo-7-pyrrolidin-1-yl-4,5-dihydro-2H-benzo[f]thi (3S,4R,5R)-3-butyl-3-ethyl-5-(4-…

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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) 5.52 9.47 -13.89 1 4 0 58 459.627 6 ↓

Analogs

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Popular Name: (3S,4R,5R)-7-bromo-3-butyl-3-ethyl-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4R,5R)-7-bromo-3-butyl-3-eth…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 70 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 70 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 70 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) 5.69 8.83 -11.63 1 4 0 64 481.452 6 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-5-(3-methoxyphenyl)-1,1-dioxo-7-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-o (3S,4R,5R)-3-butyl-3-ethyl-5-(3-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 0.28 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 0.28 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) 6.68 11.65 -13.8 1 4 0 64 478.654 7 ↓

Analogs

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Popular Name: (4R,5R)-7-amino-3,3-dimethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-7-amino-3,3-dimethyl-1,1…

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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) 2.19 4.46 -13.48 3 4 0 80 331.437 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-7-amino-3,3-diethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-7-amino-3,3-diethyl-1,1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 4000 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 4000 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) 2.86 5.27 -13.45 3 4 0 80 359.491 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-7-amino-1,1-dioxo-5-phenyl-3,3-dipropyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-7-amino-1,1-dioxo-5-phen…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 230 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 230 0.34 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 230 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) 3.98 6.83 -13.37 3 4 0 80 387.545 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-7-amino-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-7-amino-3,3-dibutyl-1,1-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 54 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 54 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 54 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) 4.99 8.81 -13.27 3 4 0 80 415.599 7 ↓

Analogs

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Popular Name: (4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-5-(4-fluorophenyl)-7-met…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 318 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 318 0.28 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 318 0.28 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) 7.53 12.89 -14.02 1 3 0 54 460.655 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-8-methoxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-8-methoxy-1,…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 190 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 190 0.31 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 190 0.31 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) 5.97 9.73 -15.48 1 4 0 64 430.61 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 13 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 13 0.36 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 13 0.36 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) 6.01 11.03 -13.19 1 4 0 58 443.653 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]-trimet [(3S,4R,5R)-3-butyl-3-ethyl-4-hy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 83 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 83 0.33 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 83 0.33 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) 0.97 11.94 -43.19 1 4 1 54 430.634 6 ↓

Analogs

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Popular Name: [(4R,5R)-3,3-dibutyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-7-yl]-trimethyl-amm [(4R,5R)-3,3-dibutyl-4-hydroxy-1…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 210 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 210 0.29 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 210 0.29 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) 2.04 13.61 -43.12 1 4 1 54 458.688 8 ↓

Analogs

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Popular Name: (3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (3S,4R,5R)-3-butyl-3-ethyl-5-(4-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 21 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 21 0.38 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 21 0.38 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) 5.46 9.63 -14.34 1 3 0 54 404.547 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-5-(4-fluorop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 46 0.34 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 46 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) 6.52 11.2 -14.43 1 3 0 54 432.601 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-7-(benzylamino)-3,3-dibutyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-7-(benzylamino)-3,3-dibu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1900 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 1900 0.22 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) 7.17 13.32 -13.66 2 4 0 66 505.724 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-o (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 6.8 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 6.8 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) 6.07 10.51 -14.33 1 5 0 67 473.679 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 10 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 10 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) 6.18 10.91 -14.89 1 4 0 58 461.643 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-8-dimethylamino-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-8-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 120 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 120 0.31 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 120 0.31 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) 6.01 10.85 -13.8 1 4 0 58 443.653 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-9-dimethylamino-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-9-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 0.30 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 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) 6.15 10.13 -13.26 1 4 0 58 461.643 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-9-methoxy-5-(4-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]t (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2 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) 6.06 10.56 -18.03 1 6 0 76 503.705 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methoxy-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-5-(4-fluorop…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 50 0.33 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 50 0.33 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) 6.13 9.83 -14.89 1 4 0 64 448.6 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-3,3-dibutyl-9-fluoro-5-(…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 180 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 0.31 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 180 0.31 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) 6.22 9.48 -15.68 1 3 0 54 436.564 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-1,1-dioxo-5-phenyl-4,5-dihydro-2H-benzo[b]thiepin-8-yl]oxy] 6-[[(3S,4R,5R)-3-butyl-3-ethyl-4…

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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) 2.51 15.6 -44.81 1 5 1 64 530.795 13 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(4-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-o (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2.2 0.38 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2.2 0.38 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) 5.54 8.02 -15.7 2 5 0 78 459.652 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(4-methylsulfanylphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thie (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 42 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 42 0.31 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 42 0.31 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) 6.45 12.23 -13.83 1 4 0 58 489.747 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-5-(4-tert-butylphenyl)-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin- (4R,5R)-3,3-dibutyl-5-(4-tert-bu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1000 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 1000 0.24 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 1000 0.24 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) 7.72 13.55 -12.94 1 4 0 58 499.761 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 41 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 41 0.30 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 41 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) 6.19 11.53 -17.48 1 6 0 84 501.689 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4R,5R)-3,3-dibutyl-7-dimethylamino-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-benzo[b]thiepin-5-yl]benzo 4-[(4R,5R)-3,3-dibutyl-7-dimethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 320 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 320 0.27 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 320 0.27 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) 5.93 10.48 -57.9 1 6 -1 98 486.654 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-benzo[f]thi (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 11 0.34 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 11 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) 5.35 8.17 -15.25 2 5 0 78 473.679 9 ↓

Analogs

36351472
36351472

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-5-[4-(diethylaminomethyl)phenyl]-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[ (4R,5R)-3,3-dibutyl-5-[4-(diethy…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 930 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 930 0.23 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 930 0.23 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) 6.57 13.87 -53.58 2 5 1 62 529.811 12 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(3-hydroxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-o (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.36 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7.3 0.36 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7.3 0.36 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) 5.51 8.01 -14.81 2 5 0 78 459.652 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-o (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 11 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 11 0.34 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 11 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) 6.05 10.17 -13.83 1 5 0 67 473.679 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7 0.33 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 7 0.33 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) 6.16 11.6 -16.37 1 6 0 84 501.689 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-[3-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-benzo[f]thi (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 4.5 0.35 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 4.5 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) 5.33 8.21 -14.87 2 5 0 78 473.679 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-7-dimethylamino-5-[3-(dimethylaminomethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-benzo (4R,5R)-3,3-dibutyl-7-dimethylam…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 47 0.29 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 47 0.29 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 47 0.29 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) 5.79 12.87 -58.72 2 5 1 62 501.757 10 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-5-(3-aminophenyl)-3,3-dibutyl-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin-4-ol (4R,5R)-5-(3-aminophenyl)-3,3-di…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2 0.38 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 2 0.38 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) 5.07 8.74 -13.82 3 5 0 84 458.668 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4R,5R)-3,3-dibutyl-5-(3,4-difluorophenyl)-7-dimethylamino-1,1-dioxo-4,5-dihydro-2H-benzo[f]thiepin- (4R,5R)-3,3-dibutyl-5-(3,4-diflu…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTCP2-1-E Ileal Bile Acid Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 22 0.32 Binding ≤ 1μM
NTCP2_HUMAN Q12908 Ileal Bile Acid Transporter, Human 22 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) 6.27 11.08 -17.84 1 4 0 58 479.633 8 ↓

Parameters Provided:

ring.id = 221873
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 221873 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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