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    • Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
    UCSF
    ZINC Item Suppliers, Protomers, & Similar Substances

    Analogs

    25146170
    25146170
    25149972
    25149972
    25149974
    25149974
    25150477
    25150477
    25150868
    25150868

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-quinoline-4-carboxamide 2-(3,4-dimethoxyphenyl)-N-[(4-fl…

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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) 4.24 11.7 -16.9 0 5 0 52 430.479 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-phenyl-2-[(2-phenylquinoline-4-carbonyl)amino]acetic (2R)-2-phenyl-2-[(2-phenylquinol…

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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) 4.09 10.75 -60.23 1 5 -1 82 381.411 5 ↓

    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
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 973 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1000 0.27 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1000 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) 3.76 12.81 -16.05 1 5 0 68 410.473 7 ↓

    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
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 973 0.27 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1000 0.27 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1000 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) 3.76 12.89 -16.36 1 5 0 68 410.473 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-methylamino-2-oxo-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-methylamino-2-oxo-1-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 426 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 426 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) 3.95 9.23 -16.34 2 5 0 71 395.462 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-methylamino-2-oxo-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-methylamino-2-oxo-1-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 426 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 426 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) 3.95 9.24 -16.58 2 5 0 71 395.462 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-dimethylamino-2-oxo-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-dimethylamino-2-oxo-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 0.29 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 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) 3.75 10.87 -15.89 1 5 0 62 409.489 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-dimethylamino-2-oxo-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-dimethylamino-2-oxo-1-…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.28 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 0.29 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 488 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) 3.75 10.8 -15.07 1 5 0 62 409.489 5 ↓

    Analogs

    4345483
    4345483
    4345484
    4345484

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1R)-1-phenylbutyl]quinoline-4-carboxamide 2-phenyl-N-[(1R)-1-phenylbutyl]q…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 47.2 0.35 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 47.2 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) 5.38 12.87 -10.36 1 3 0 42 380.491 6 ↓

    Analogs

    4345483
    4345483
    4345484
    4345484

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1S)-1-phenylbutyl]quinoline-4-carboxamide 2-phenyl-N-[(1S)-1-phenylbutyl]q…

    Find On: PubMed — Wikipedia — Google

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 50 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 47.2 0.35 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 47.2 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) 5.38 12.87 -10.17 1 3 0 42 380.491 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-methyl-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-methyl-1-phenyl-propyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 74.3 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 74.3 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) 5.96 12.77 -10.68 1 3 0 42 380.491 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-methyl-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-methyl-1-phenyl-propyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 79 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 74.3 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 74.3 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) 5.96 12.69 -10.54 1 3 0 42 380.491 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1R)-1-phenylpentyl]quinoline-4-carboxamide 2-phenyl-N-[(1R)-1-phenylpentyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 146 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 146 0.32 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 146 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) 5.88 14.23 -11.66 1 3 0 42 394.518 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1S)-1-phenylpentyl]quinoline-4-carboxamide 2-phenyl-N-[(1S)-1-phenylpentyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 146 0.32 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 146 0.32 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 146 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) 5.88 14.22 -11.74 1 3 0 42 394.518 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-methoxy-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-methoxy-1-phenyl-ethyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 314 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 314 0.31 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 314 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) 4.82 10.73 -10.21 1 4 0 51 382.463 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-methoxy-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-methoxy-1-phenyl-ethyl…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 314 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 314 0.31 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 314 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) 4.82 10.74 -10.19 1 4 0 51 382.463 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-oxo-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-oxo-1-phenyl-propyl]-2…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 25.1188643 0.37 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 25.1188643 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) 4.39 11.48 -13.57 1 4 0 59 380.447 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-oxo-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-oxo-1-phenyl-propyl]-2…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 27 0.37 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 25.1188643 0.37 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 25.1188643 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) 4.39 11.49 -13.67 1 4 0 59 380.447 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-2-hydroxy-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-2-hydroxy-1-phenyl-ethyl…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 199.526231 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 199.526231 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) 4.21 8.34 -11.08 2 4 0 62 368.436 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-hydroxy-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-hydroxy-1-phenyl-ethyl…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 207 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 199.526231 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 199.526231 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) 4.21 8.35 -10.99 2 4 0 62 368.436 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-3-hydroxy-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-3-hydroxy-1-phenyl-propy…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 382 0.31 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 382 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) 3.58 8.8 -11.58 2 4 0 62 382.463 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1S)-3-hydroxy-1-phenyl-propyl]-2-phenyl-quinoline-4-carboxamide N-[(1S)-3-hydroxy-1-phenyl-propy…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 398 0.31 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 382 0.31 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 382 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) 3.58 8.8 -11.57 2 4 0 62 382.463 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-amino-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-amino-1-phenyl-ethyl]-…

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 3.64 9.28 -48.92 4 4 1 70 368.46 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(1R)-2-dimethylamino-1-phenyl-ethyl]-2-phenyl-quinoline-4-carboxamide N-[(1R)-2-dimethylamino-1-phenyl…

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    Activity (Go SEA)

    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 12.89 -43.46 2 4 1 46 396.514 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1S)-2,2,2-trifluoro-1-phenyl-ethyl]quinoline-4-carboxamide 2-phenyl-N-[(1S)-2,2,2-trifluoro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 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) 5.77 11.81 -11.77 1 3 0 42 406.407 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1R)-2,2,2-trifluoro-1-phenyl-ethyl]quinoline-4-carboxamide 2-phenyl-N-[(1R)-2,2,2-trifluoro…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 501 0.29 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 454 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) 5.77 11.8 -11.82 1 3 0 42 406.407 5 ↓

    Analogs

    34874027
    34874027
    34874028
    34874028
    1212741
    1212741

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(1-methyl-1-phenyl-ethyl)-2-phenyl-quinoline-4-carboxamide N-(1-methyl-1-phenyl-ethyl)-2-ph…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 295 0.33 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 295 0.33 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 295 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) 5.66 11.94 -9.84 1 3 0 42 366.464 4 ↓

    Analogs

    34603823
    34603823
    34838496
    34838496
    34838499
    34838499
    34838509
    34838509
    34838512
    34838512

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-ethyl-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-ethyl-2-phenyl-N-[(1R)-1-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 316 0.30 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 5 0.39 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 316 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 6.30957344 0.38 Binding ≤ 1μM
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 316 0.30 Binding ≤ 10μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 6.30957344 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) 5.66 12.69 -9.91 1 3 0 42 394.518 6 ↓

    Analogs

    34603823
    34603823
    34838499
    34838499
    34838509
    34838509
    34838512
    34838512
    34873370
    34873370

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1S)-1-phenylpropyl]-3-propyl-quinoline-4-carboxamide 2-phenyl-N-[(1S)-1-phenylpropyl]…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 12.5892541 0.36 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 12.5892541 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) 6.05 13.54 -9.19 1 3 0 42 408.545 7 ↓

    Analogs

    34603823
    34603823
    34838499
    34838499
    34838509
    34838509
    34838512
    34838512
    34873370
    34873370

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-phenyl-N-[(1R)-1-phenylpropyl]-3-propyl-quinoline-4-carboxamide 2-phenyl-N-[(1R)-1-phenylpropyl]…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 14 0.35 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 12.5892541 0.36 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 12.5892541 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) 6.05 13.47 -9.17 1 3 0 42 408.545 7 ↓

    Analogs

    34603823
    34603823
    34838496
    34838496
    34838499
    34838499
    34838509
    34838509
    34838512
    34838512

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-butyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-butyl-2-phenyl-N-[(1S)-1-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 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) 6.61 14.33 -9.04 1 3 0 42 422.572 8 ↓

    Analogs

    34603823
    34603823
    34838496
    34838496
    34838499
    34838499
    34838509
    34838509
    34838512
    34838512

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-butyl-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-butyl-2-phenyl-N-[(1R)-1-pheny…

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    Activity (Go SEA)

    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.34 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 0.34 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 15.2 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) 6.61 14.26 -9.85 1 3 0 42 422.572 8 ↓

    Analogs

    34603823
    34603823
    34838496
    34838496
    34838499
    34838499
    34874226
    34874226
    34874227
    34874227

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hexyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-hexyl-2-phenyl-N-[(1S)-1-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 50.1187234 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 50.1187234 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) 7.62 15.76 -9.57 1 3 0 42 450.626 10 ↓

    Analogs

    34603823
    34603823
    34838496
    34838496
    34874226
    34874226
    34874227
    34874227
    34874228
    34874228

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-hexyl-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-hexyl-2-phenyl-N-[(1R)-1-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.30 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 50.1187234 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 50.1187234 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) 7.62 15.82 -8.93 1 3 0 42 450.626 10 ↓

    Analogs

    32270480
    32270480
    34873133
    34873133
    34873134
    34873134
    34873141
    34873141
    34873143
    34873143

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-methoxy-2-phenyl-N-[(1R)-1-phenylpropyl]quinoline-4-carboxamide 3-methoxy-2-phenyl-N-[(1R)-1-phe…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 329 0.30 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.41 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 6 0.38 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 329 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.8 0.41 Binding ≤ 1μM
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 329 0.30 Binding ≤ 10μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.8 0.41 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) 4.80 11.43 -10.81 1 4 0 51 396.49 6 ↓

    Analogs

    34873136
    34873136
    34873137
    34873137
    34873149
    34873149
    34873366
    34873366
    34873368
    34873368

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-amino-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-amino-2-phenyl-N-[(1S)-1-pheny…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.42 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.99526231 0.42 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 1.99526231 0.42 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) 4.23 9.79 -9.7 3 4 0 68 381.479 5 ↓

    Analogs

    34027076
    34027076
    34873370
    34873370
    34873372
    34873372
    34874659
    34874659
    34874660
    34874660

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(dimethylaminomethyl)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(dimethylaminomethyl)-2-phenyl…

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    Clustered Target Annotations
    Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
    NK2R-1-E Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 172 0.30 Binding ≤ 10μM
    NK3R-1-E Neurokinin 3 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
    OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1680 0.25 Binding ≤ 10μM
    ChEMBL Target Annotations
    Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 172 0.30 Binding ≤ 1μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, Human 2.2 0.38 Binding ≤ 1μM
    OPRM_HUMAN P35372 Mu Opioid Receptor, Human 1680 0.25 Binding ≤ 10μM
    NK2R_HUMAN P21452 Neurokinin 2 Receptor, Human 172 0.30 Binding ≤ 10μM
    NK3R_HUMAN P29371 Neurokinin 3 Receptor, 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) 4.55 13.76 -34.76 2 4 1 46 424.568 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-fluoro-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-fluoro-2-phenyl-N-[(1S)-1-phen…

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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) 4.91 11.84 -9.93 1 3 0 42 384.454 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-chloro-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-chloro-2-phenyl-N-[(1S)-1-phen…

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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) 5.42 12.01 -9.36 1 3 0 42 400.909 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-bromo-2-phenyl-N-[(1S)-1-pheny…

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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) 5.55 12.01 -9.18 1 3 0 42 445.36 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-acetamido-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-acetamido-2-phenyl-N-[(1S)-1-p…

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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) 3.96 12.07 -12.36 2 5 0 71 423.516 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-[(2-dimethylaminoacetyl)amino]-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-[(2-dimethylaminoacetyl)amino]…

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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) 4.32 13.77 -47.25 3 6 1 76 467.593 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-aminoethoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(2-aminoethoxy)-2-phenyl-N-[(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) 3.61 9.89 -52.83 4 5 1 79 426.54 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-dimethylaminoethoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(2-dimethylaminoethoxy)-2-phen…

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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) 4.83 13.77 -39.5 2 5 1 56 454.594 9 ↓

    Analogs

    34873141
    34873141
    34873143
    34873143
    34874439
    34874439
    34874440
    34874440
    34874531
    34874531

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(3-dimethylaminopropoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(3-dimethylaminopropoxy)-2-phe…

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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) 5.10 14.58 -46.47 2 5 1 56 468.621 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: ethyl ethyl

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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) 5.04 13.95 -14.2 1 6 0 78 468.553 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-amino-2-oxo-ethoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(2-amino-2-oxo-ethoxy)-2-pheny…

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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) 3.53 9.5 -18.03 3 6 0 94 439.515 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(2-dimethylamino-2-oxo-ethoxy)-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide 3-(2-dimethylamino-2-oxo-ethoxy)…

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    Activity (Go SEA)

    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) 3.71 12.94 -18.54 1 6 0 72 467.569 8 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 6.04 0.65 -11.1 1 3 0 41 380.491 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

    Find On: PubMed — Wikipedia — Google

    Activity (Go SEA)

    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) 6.04 12.74 -11.16 1 3 0 42 380.491 4 ↓

    Parameters Provided:

    ring.id = 108896
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 = 108896 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

    Permalink

    //zinc12.docking.org/results/combination?ring.id=108896&filter.purchasability=annotated

    Embed Link to Results

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