UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 9-cis-beta-carotene 9-cis-beta-carotene

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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) 9.84 25.65 -2.59 0 0 0 0 536.888 10 ↓

Analogs

5158849
5158849
5767128
5767128
5767141
5767141
5767264
5767264
5767272
5767272

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Popular Name: alpha-Bisabolol alpha-Bisabolol

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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) 4.68 7.55 -1.85 1 1 0 20 222.372 4 ↓

Analogs

8234282
8234282

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Popular Name: (E)-2-epi-beta-caryophyllene (E)-2-epi-beta-caryophyllene

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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) 5.17 9.4 -0.55 0 0 0 0 204.357 0 ↓

Analogs

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Popular Name: (-)-alpha-isocomene (-)-alpha-isocomene

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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) 4.60 8.99 -0.44 0 0 0 0 204.357 0 ↓

Analogs

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Popular Name: trans-anol trans-anol

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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) 2.56 0 -3.77 1 1 0 20 134.178 1 ↓

Analogs

39119524
39119524

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Popular Name: Noreugenin Noreugenin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 1.03 -18.94 2 4 0 71 192.17 0 ↓
Hi High (pH 8-9.5) 1.25 2.04 -64.45 1 4 -1 73 191.162 0 ↓

Analogs

34702404
34702404
34702405
34702405

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Popular Name: (+)-secoisolariciresinol (+)-secoisolariciresinol

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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) 2.08 0.62 -13.46 4 6 0 99 362.422 9 ↓

Analogs

4098820
4098820
14435804
14435804
14435806
14435806
14435808
14435808
14435810
14435810

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Popular Name: (-)-lariciresinol (-)-lariciresinol

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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) 2.33 1.09 -13.83 3 6 0 88 360.406 6 ↓

Analogs

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Popular Name: norsolorinic acid norsolorinic acid

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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) 4.45 -3.25 -15.36 4 7 0 132 370.357 5 ↓

Analogs

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Popular Name: 2,5-Furandimethanol 2,5-Furandimethanol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.11 -3.66 -9.08 2 3 0 53 128.127 2 ↓

Analogs

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Popular Name: Furfuryl alcohol Furfuryl alcohol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.53 -0.08 -6.23 1 2 0 33 98.101 1 ↓

Analogs

22061188
22061188
34206295
34206295
34206296
34206296

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Popular Name: (3S)-all-trans-3-hydroxyretinal (3S)-all-trans-3-hydroxyretinal

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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) 5.23 8.92 -11.66 1 2 0 37 300.442 5 ↓

Analogs

22061186
22061186
22061188
22061188

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Popular Name: (3S)-11-cis-3-hydroxyretinal (3S)-11-cis-3-hydroxyretinal

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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) 5.22 8.75 -9.1 1 2 0 37 300.442 5 ↓

Analogs

968030
968030
968031
968031

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Popular Name: Beta-cyclocitral Beta-cyclocitral

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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) 3.20 5.98 -4.91 0 1 0 17 152.237 1 ↓
Ref Reference (pH 7) 3.37 5.8 -3.72 0 1 0 17 152.237 1 ↓

Analogs

1730254
1730254
1730255
1730255
1730256
1730256
36177025
36177025
1532339
1532339

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Popular Name: Lauryltrimethylammonium bromide Lauryltrimethylammonium bromide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50425-6-O Plasmodium Falciparum (cluster #6 Of 22), Other Other 500 0.55 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50425 Z50425 Plasmodium Falciparum 500 0.55 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 4.92 -28.96 0 1 1 0 228.444 11 ↓

Analogs

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Popular Name: 1,3-Dihydroimidazol-2-one 1,3-Dihydroimidazol-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.43 -0.71 -10.47 2 3 0 49 84.078 0 ↓

Analogs

26894810
26894810
33338142
33338142
44632623
44632623
6002543
6002543

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Popular Name: ecgonone methyl ester ecgonone methyl ester

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.25 3.44 -6.1 0 4 0 47 197.234 2 ↓

Analogs

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Popular Name: 1,3-Dioxolan-2-one 1,3-Dioxolan-2-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.01 1.95 -10.48 0 3 0 36 88.062 0 ↓

Analogs

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Popular Name: 2-Ethyl-3-hydroxy-4H-pyran-4-one 2-Ethyl-3-hydroxy-4H-pyran-4-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.33 1.94 -13.61 1 3 0 50 140.138 1 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.86 -8.04 0 6 0 79 470.691 23 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.83 -8.02 0 6 0 79 470.691 23 ↓

Analogs

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Popular Name: Propane-1,2,3-triyl-2-ethylhexanoate Propane-1,2,3-triyl-2-ethylhexan…

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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) 8.90 18.74 -7.8 0 6 0 79 470.691 23 ↓

Analogs

5353709
5353709
39236907
39236907

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Popular Name: Isopropyl 4-hydroxybenzoate Isopropyl 4-hydroxybenzoate

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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) 2.37 0.62 -6.76 1 3 0 47 180.203 3 ↓

Analogs

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Popular Name: Isobutyl 4-hydroxybenzoate Isobutyl 4-hydroxybenzoate

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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) 2.75 0.75 -6.23 1 3 0 46 194.23 4 ↓

Analogs

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Popular Name: N,N-Dimethylacetamide N,N-Dimethylacetamide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.74 1.62 -8.15 0 2 0 20 87.122 0 ↓

Analogs

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Popular Name: Octyldodecanol (NF) Octyldodecanol (NF)

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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) 8.69 12.46 -1.85 1 1 0 20 298.555 17 ↓
Ref Reference (pH 7) 8.69 12.47 -1.87 1 1 0 20 298.555 17 ↓

Analogs

5922900
5922900
5925611
5925611

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Popular Name: (S)-(+)-1,3-BUTANEDIOL (S)-(+)-1,3-BUTANEDIOL

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.32 -2.94 -3.63 2 2 0 40 90.122 2 ↓

Analogs

5922900
5922900
5925611
5925611

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Popular Name: (R)-(-)-1,3-Butanediol (R)-(-)-1,3-Butanediol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.32 -2.95 -4.44 2 2 0 40 90.122 2 ↓

Analogs

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Popular Name: 1,2,6-Hexanetriol 1,2,6-Hexanetriol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.55 -4.46 -6.76 3 3 0 61 134.175 5 ↓

Analogs

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Popular Name: 1,2,6-Hexanetriol 1,2,6-Hexanetriol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.55 -4.45 -6.76 3 3 0 61 134.175 5 ↓

Analogs

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Popular Name: N-ACETYL-D-GLUCOSAMINE N-ACETYL-D-GLUCOSAMINE

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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) -3.08 -9.7 -12.42 5 7 0 119 221.209 2 ↓
Ref Reference (pH 7) -2.56 -13.08 -11.05 5 7 0 123 221.209 2 ↓

Analogs

44217631
44217631
44217634
44217634
44217637
44217637
44217640
44217640
44227455
44227455

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Popular Name: 2-Hydroxycineol 2-Hydroxycineol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.80 2.05 -3.05 1 2 0 29 170.252 0 ↓

Analogs

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Popular Name: Isobutyraldehyde oxime Isobutyraldehyde oxime

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 0.61 -3.97 1 2 0 33 87.122 1 ↓
Ref Reference (pH 7) 0.98 0.64 -4.39 1 2 0 33 87.122 1 ↓

Analogs

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Popular Name: 2-methylbutanal oxime 2-methylbutanal oxime

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 1.28 -4.34 1 2 0 33 101.149 2 ↓

Analogs

8216125
8216125

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Popular Name: Tetramethylammonium iodide Tetramethylammonium iodide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ACHA7-3-E Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit (cluster #3 Of 6), Eukaryotic Eukaryotes 2300 1.58 Binding ≤ 10μM
Z104283-4-O Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #4 Of 4), Other Other 24 2.13 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 24 2.13 Binding ≤ 1μM
ACHA7_HUMAN P36544 Neuronal Acetylcholine Receptor Protein Alpha-7 Subunit, Human 2300 1.58 Binding ≤ 10μM
Z104283 Z104283 Neuronal Acetylcholine Receptor; Alpha4/beta2 24 2.13 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) -3.63 3.78 -27.72 0 1 1 0 74.147 0 ↓

Analogs

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Popular Name: LS-80533 LS-80533

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 3.24 -21.11 2 6 0 76 229.243 1 ↓

Analogs

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Popular Name: C20289; N-Hydroxy-IQ C20289; N-Hydroxy-IQ

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.62 4.53 -15.9 2 5 0 63 214.228 1 ↓
Mid Mid (pH 6-8) 1.62 4.99 -32.06 3 5 1 64 215.236 1 ↓
Lo Low (pH 4.5-6) 1.62 5.27 -81.01 4 5 2 65 216.244 1 ↓

Analogs

34979741
34979741

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Popular Name: N-[1,1'-biphenyl]-4-ylacetamide N-[1,1'-biphenyl]-4-ylacetamide

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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) 2.95 0.62 -10.14 1 2 0 29 211.264 2 ↓

Analogs

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Popular Name: LS-190358 LS-190358

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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) -2.26 1.5 -25.48 0 2 1 28 105.12 0 ↓

Analogs

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Popular Name: 1-(4-Hydroxyphenylazo)-2-naphthol; 4'-OH-Sudan I; C20281 1-(4-Hydroxyphenylazo)-2-naphtho…

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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) 4.54 3.92 -10.4 2 4 0 65 264.284 2 ↓
Hi High (pH 8-9.5) 4.54 4.69 -47.21 1 4 -1 68 263.276 2 ↓
Hi High (pH 8-9.5) 4.54 3.69 -46.57 1 4 -1 68 263.276 2 ↓

Analogs

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Popular Name: (+)-Sativene; C20275 (+)-Sativene; C20275

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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) 5.54 9.05 -0.08 0 0 0 0 204.357 1 ↓

Analogs

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Popular Name: Combretastatin A4 Combretastatin A4

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 1700 0.35 Binding ≤ 10μM
TBA1A-1-E Tubulin Alpha-3 Chain (cluster #1 Of 3), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 30 0.46 Binding ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Binding ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 2900 0.34 Binding ≤ 10μM
Q25270-2-E Beta Tubulin (cluster #2 Of 2), Eukaryotic Eukaryotes 2000 0.35 Functional ≤ 10μM
Q862F3-1-E Tubulin Alpha Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
Q862L2-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBA1A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBA4A-1-E Tubulin Alpha-1 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 4920 0.32 Functional ≤ 10μM
TBB1-1-E Tubulin Beta-1 Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 530 0.38 Functional ≤ 10μM
TBB2B-1-E Tubulin Beta Chain (cluster #1 Of 2), Eukaryotic Eukaryotes 660 0.38 Functional ≤ 10μM
TBB3-3-E Tubulin Beta-3 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4A-3-E Tubulin Beta-4 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB4B-3-E Tubulin Beta-2 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB5-1-E Tubulin Beta-5 Chain (cluster #1 Of 1), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
TBB8-3-E Tubulin Beta-8 Chain (cluster #3 Of 3), Eukaryotic Eukaryotes 1400 0.36 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z100742-1-O MeWo (Melanoma Cells) (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 188 0.41 Functional ≤ 10μM
Z103208-1-O AU565 (cluster #1 Of 1), Other Other 4 0.51 Functional ≤ 10μM
Z103407-2-O SW1990 (cluster #2 Of 2), Other Other 250 0.40 Functional ≤ 10μM
Z50591-2-O Bos Taurus (cluster #2 Of 2), Other Other 2000 0.35 Functional ≤ 10μM
Z50594-1-O Mus Musculus (cluster #1 Of 9), Other Other 18 0.47 Functional ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80035-5-O B16 (Melanoma Cells) (cluster #5 Of 7), Other Other 5 0.51 Functional ≤ 10μM
Z80064-4-O CCRF-CEM (T-cell Leukemia) (cluster #4 Of 9), Other Other 2 0.53 Functional ≤ 10μM
Z80071-2-O CEM-0 (T-cell Leukemia) (cluster #2 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80099-3-O COLO 205 (Colon Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 2756 0.34 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 36 0.45 Functional ≤ 10μM
Z80121-1-O DMS-79 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 124 0.42 Functional ≤ 10μM
Z80125-9-O DU-145 (Prostate Carcinoma) (cluster #9 Of 9), Other Other 9 0.49 Functional ≤ 10μM
Z80136-2-O FM3A (Breast Carcinoma Cells) (cluster #2 Of 6), Other Other 42 0.45 Functional ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 4 0.51 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 94 0.43 Functional ≤ 10μM
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 5 0.51 Functional ≤ 10μM
Z80193-1-O L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other Other 8 0.49 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 8 0.49 Functional ≤ 10μM
Z80229-1-O MCF7-DOX (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 13 0.48 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 5 0.51 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 82 0.43 Functional ≤ 10μM
Z80284-3-O MOLT-3 (T-lymphoblastic Leukemia Cells) (cluster #3 Of 3), Other Other 9 0.49 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 16 0.47 Functional ≤ 10μM
Z80353-1-O OVCAR (cluster #1 Of 1), Other Other 3 0.52 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 5400 0.32 Functional ≤ 10μM
Z80471-3-O SH-SY5 (Bone Marrow Neuroblastoma Cells) (cluster #3 Of 3), Other Other 6 0.50 Functional ≤ 10μM
Z80485-3-O SK-MEL-28 (Melanoma Cells) (cluster #3 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z80493-2-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #2 Of 6), Other Other 6 0.50 Functional ≤ 10μM
Z80555-1-O TSGH (cluster #1 Of 1), Other Other 45 0.45 Functional ≤ 10μM
Z80682-7-O A549 (Lung Carcinoma Cells) (cluster #7 Of 11), Other Other 8 0.49 Functional ≤ 10μM
Z80697-3-O Bel-7402 (Hepatoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z80711-1-O NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 2 0.53 Functional ≤ 10μM
Z80792-1-O Colon 26 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 9 0.49 Functional ≤ 10μM
Z80798-1-O CPT30 Cell Line (cluster #1 Of 1), Other Other 7 0.50 Functional ≤ 10μM
Z80847-3-O FaDu (Pharyngeal Carcinoma Cells) (cluster #3 Of 3), Other Other 2 0.53 Functional ≤ 10μM
Z80852-2-O A-431 (Epidermoid Carcinoma Cells) (cluster #2 Of 3), Other Other 4 0.51 Functional ≤ 10μM
Z80874-2-O CEM (T-cell Leukemia) (cluster #2 Of 7), Other Other 12 0.48 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 2 0.53 Functional ≤ 10μM
Z80900-1-O HA22T Cell Line (cluster #1 Of 1), Other Other 2708 0.34 Functional ≤ 10μM
Z80928-6-O HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other Other 6 0.50 Functional ≤ 10μM
Z80967-2-O Hone-1 Cell Line (cluster #2 Of 2), Other Other 7 0.50 Functional ≤ 10μM
Z81001-1-O TSGH 9201 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 38 0.45 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 6 0.50 Functional ≤ 10μM
Z81024-5-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #5 Of 8), Other Other 3 0.52 Functional ≤ 10μM
Z81034-3-O A2780 (Ovarian Carcinoma Cells) (cluster #3 Of 10), Other Other 2 0.53 Functional ≤ 10μM
Z81057-1-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other Other 5 0.51 Functional ≤ 10μM
Z81065-3-O IGROV-1 (Ovarian Adenocarcinoma Cells) (cluster #3 Of 3), Other Other 10 0.49 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 5 0.51 Functional ≤ 10μM
Z81115-1-O KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other Other 10 0.49 Functional ≤ 10μM
Z81233-2-O M21 (Melanoma Cells) (cluster #2 Of 2), Other Other 4 0.51 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 3 0.52 Functional ≤ 10μM
Z81247-2-O HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other Other 4 0.51 Functional ≤ 10μM
Z81252-7-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #7 Of 11), Other Other 43 0.45 Functional ≤ 10μM
Z81331-6-O SW-620 (Colon Adenocarcinoma Cells) (cluster #6 Of 6), Other Other 23 0.46 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3 0.52 Functional ≤ 10μM
Z100495-1-O BMEC (Brain Microvessel Endothelial Cells) (cluster #1 Of 1), Other Other 4 0.51 ADME/T ≤ 10μM
Z80013-2-O A10 (cluster #2 Of 2), Other Other 23 0.46 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 3 0.52 ADME/T ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 1), Other Other 0 0.00 ADME/T ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 4), Other Other 2 0.53 ADME/T ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 0 0.00 ADME/T ≤ 10μM
Z81057-2-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #2 Of 5), Other Other 5 0.51 ADME/T ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3 0.52 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 530 0.38 Binding ≤ 1μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 530 0.38 Binding ≤ 1μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 12.9 0.48 Binding ≤ 1μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 180 0.41 Binding ≤ 1μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 12.9 0.48 Binding ≤ 1μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1200 0.36 Binding ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1200 0.36 Binding ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 530 0.38 Binding ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 12.9 0.48 Binding ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1200 0.36 Binding ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1200 0.36 Binding ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 12.9 0.48 Binding ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 3.6 0.51 Functional ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 3.5 0.51 Functional ≤ 10μM
Z80013 Z80013 A10 7 0.50 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1.66 0.53 Functional ≤ 10μM
Z103203 Z103203 A375 2.1 0.53 Functional ≤ 10μM
Z103205 Z103205 A431 188 0.41 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 117 0.42 Functional ≤ 10μM
Z80025 Z80025 ACHN (Renal Adenocarcinoma Cells) 1.6 0.54 Functional ≤ 10μM
Z103208 Z103208 AU565 4.4 0.51 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 1 0.55 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 10 0.49 Functional ≤ 10μM
Q25270_LEIDO Q25270 Beta Tubulin, Leido 1900 0.35 Functional ≤ 10μM
Z100495 Z100495 BMEC (Brain Microvessel Endothelial Cells) 3.7 0.51 Functional ≤ 10μM
Z50591 Z50591 Bos Taurus 1600 0.35 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 2 0.53 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1.9 0.53 Functional ≤ 10μM
Z80071 Z80071 CEM-0 (T-cell Leukemia) 1.9 0.53 Functional ≤ 10μM
Z80099 Z80099 COLO 205 (Colon Adenocarcinoma Cells) 2756 0.34 Functional ≤ 10μM
Z80792 Z80792 Colon 26 (Colon Adenocarcinoma Cells) 18 0.47 Functional ≤ 10μM
Z80798 Z80798 CPT30 Cell Line 6.9 0.50 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 36 0.45 Functional ≤ 10μM
Z80121 Z80121 DMS-79 (Small Cell Lung Carcinoma Cells) 124 0.42 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 32 0.46 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 1.9 0.53 Functional ≤ 10μM
Z80136 Z80136 FM3A (Breast Carcinoma Cells) 42 0.45 Functional ≤ 10μM
Z80900 Z80900 HA22T Cell Line 2708 0.34 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 0.9 0.55 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 1 0.55 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 0.51 0.57 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 0.14 0.60 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 0.1 0.61 Functional ≤ 10μM
Z80967 Z80967 Hone-1 Cell Line 4 0.51 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 118 0.42 Functional ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 1.5 0.54 Functional ≤ 10μM
Z81065 Z81065 IGROV-1 (Ovarian Adenocarcinoma Cells) 10.3 0.49 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 5 0.51 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 1.4 0.54 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 1.5 0.54 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2 0.53 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 2.9 0.52 Functional ≤ 10μM
Z81233 Z81233 M21 (Melanoma Cells) 4.3 0.51 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 11 0.48 Functional ≤ 10μM
Z80229 Z80229 MCF7-DOX (Breast Carcinoma Cells) 2.3 0.53 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 3 0.52 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 3 0.52 Functional ≤ 10μM
Z80254 Z80254 MES-SA (Uterine Sarcoma Cells) 13 0.48 Functional ≤ 10μM
Z80255 Z80255 MES-SA/DxS (Uterine Sarcoma Cells) 4 0.51 Functional ≤ 10μM
Z100742 Z100742 MeWo (Melanoma Cells) 4 0.51 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 52 0.44 Functional ≤ 10μM
Z80284 Z80284 MOLT-3 (T-lymphoblastic Leukemia Cells) 9.3 0.49 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 1.6 0.54 Functional ≤ 10μM
Z50594 Z50594 Mus Musculus 18 0.47 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 1.24 0.54 Functional ≤ 10μM
Z80896 Z80896 NCI-H69 (Small Cell Lung Carcinoma Cells) 1.7 0.53 Functional ≤ 10μM
Z80711 Z80711 NCI/ADR-RES (Breast Carcinoma Cells) 1.5 0.54 Functional ≤ 10μM
Z80353 Z80353 OVCAR 3.3 0.52 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 160 0.41 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2.7 0.52 Functional ≤ 10μM
Z80471 Z80471 SH-SY5 (Bone Marrow Neuroblastoma Cells) 1.5 0.54 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 3.16227766 0.52 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1800 0.35 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 23 0.46 Functional ≤ 10μM
Z103407 Z103407 SW1990 250 0.40 Functional ≤ 10μM
Z80555 Z80555 TSGH 45 0.45 Functional ≤ 10μM
Z81001 Z81001 TSGH 9201 (Gastric Carcinoma Cells) 38 0.45 Functional ≤ 10μM
TBA1A_PIG P02550 Tubulin Alpha Chain, Pig 1000 0.37 Functional ≤ 10μM
Q862F3_BOVIN Q862F3 Tubulin Alpha Chain, Bovin 1100 0.36 Functional ≤ 10μM
Q862L2_BOVIN Q862L2 Tubulin Alpha-1 Chain, Bovin 1100 0.36 Functional ≤ 10μM
TBA1A_RAT P68370 Tubulin Alpha-1 Chain, Rat 1000 0.37 Functional ≤ 10μM
TBA4A_HUMAN P68366 Tubulin Alpha-1 Chain, Human 2100 0.35 Functional ≤ 10μM
TBB2B_BOVIN Q6B856 Tubulin Beta Chain, Bovin 1100 0.36 Functional ≤ 10μM
TBB1_HUMAN Q9H4B7 Tubulin Beta-1 Chain, Human 1000 0.37 Functional ≤ 10μM
TBB4B_HUMAN P68371 Tubulin Beta-2 Chain, Human 1000 0.37 Functional ≤ 10μM
TBB3_HUMAN Q13509 Tubulin Beta-3 Chain, Human 1000 0.37 Functional ≤ 10μM
TBB4A_HUMAN P04350 Tubulin Beta-4 Chain, Human 1000 0.37 Functional ≤ 10μM
TBB5_HUMAN P07437 Tubulin Beta-5 Chain, Human 1200 0.36 Functional ≤ 10μM
TBB8_HUMAN Q3ZCM7 Tubulin Beta-8 Chain, Human 1000 0.37 Functional ≤ 10μM
Z80013 Z80013 A10 23 0.46 ADME/T ≤ 10μM
Z100495 Z100495 BMEC (Brain Microvessel Endothelial Cells) 3.7 0.51 ADME/T ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 1.9 0.53 ADME/T ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 0.35 0.58 ADME/T ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 0.3 0.58 ADME/T ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 2.5 0.52 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 3.2 0.52 ADME/T ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 0.24 0.59 ADME/T ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.47 5.32 -10.67 1 5 0 57 316.353 6 ↓

Analogs

4228258
4228258
13585233
13585233
13815072
13815072
13815079
13815079
895154
895154

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Popular Name: Tetrahydrobiopterin Tetrahydrobiopterin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.15 -5.14 -22.67 7 8 0 136 241.251 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Dihydrobiopterin Dihydrobiopterin

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -1.65 -3.89 -16.51 6 8 0 137 239.235 2 ↓

Analogs

5719078
5719078
32214675
32214675
32214677
32214677

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Popular Name: (+)-beta-thujone (+)-beta-thujone

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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) 2.16 6.42 -3.87 0 1 0 17 152.237 1 ↓

Analogs

120294
120294
2046798
2046798

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Popular Name: ANDROSTENEDIONE ANDROSTENEDIONE

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP19A-2-E Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic Eukaryotes 300 0.43 Binding ≤ 10μM
DHB3-3-E Estradiol 17-beta-dehydrogenase 3 (cluster #3 Of 4), Eukaryotic Eukaryotes 758 0.41 Binding ≤ 10μM
S5A1-1-E Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 2700 0.37 Binding ≤ 10μM
S5A2-1-E Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 84 0.47 Binding ≤ 10μM
ANDR-2-E Androgen Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 64 0.48 Functional ≤ 10μM
Z50425-4-O Plasmodium Falciparum (cluster #4 Of 22), Other Other 10000 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 1μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 1μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 1μM
CP19A_HUMAN P11511 Cytochrome P450 19A1, Human 20 0.51 Binding ≤ 10μM
DHB3_HUMAN P37058 Estradiol 17-beta-dehydrogenase 3, Human 489 0.42 Binding ≤ 10μM
S5A1_HUMAN P18405 Steroid 5-alpha-reductase 1, Human 2700 0.37 Binding ≤ 10μM
S5A2_HUMAN P31213 Steroid 5-alpha-reductase 2, Human 83.9 0.47 Binding ≤ 10μM
ANDR_RAT P15207 Androgen Receptor, Rat 64 0.48 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.33 Functional ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.06 9.29 -10.68 0 2 0 34 286.415 0 ↓
Ref Reference (pH 7) 3.06 9.39 -9.03 0 2 0 34 286.415 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: beta-Pinene beta-Pinene

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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) 3.33 2.23 -0.43 0 0 0 0 136.238 0 ↓

Analogs

2508249
2508249
2534432
2534432
3096510
3096510
4277197
4277197
4277198
4277198

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Methylisoborneol 2-Methylisoborneol

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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) 2.79 4.06 -1.62 1 1 0 20 168.28 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sabinene Sabinene

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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) 3.10 7.1 -0.69 0 0 0 0 136.238 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tricyclene Tricyclene

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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) 3.40 6.73 -0.49 0 0 0 0 136.238 0 ↓

Parameters Provided:

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

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

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//zinc12.docking.org/results/combination?catalog.name=keggcviapc&filter.purchasability=purchasable

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