UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-[(N'Z)-N'-(6-fluorochroman-4-ylidene)hydrazino]benzoic 4-[(N'Z)-N'-(6-fluorochroman-4-y…

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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) 5.03 8.22 -53.98 1 5 -1 74 299.281 3 ↓

Analogs

37394263
37394263
3225855
3225855
3225856
3225856
13139478
13139478

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Popular Name: 4-methyl-N-[[(2R)-2-phenylchroman-4-ylidene]amino]benzenesulfonamide 4-methyl-N-[[(2R)-2-phenylchroma…

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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 8.99 -11.24 1 5 0 68 392.48 4 ↓
Mid Mid (pH 6-8) 4.68 9.22 -51.33 0 5 -1 70 391.472 4 ↓

Analogs

6924103
6924103

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Popular Name: Flavanone azine Flavanone azine

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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) 6.79 16.07 -9.07 0 4 0 43 444.534 3 ↓

Analogs

6924103
6924103

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Popular Name: Flavanone azine Flavanone azine

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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) 6.79 15.96 -9.33 0 4 0 43 444.534 3 ↓

Analogs

6924103
6924103

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Popular Name: Flavanone azine Flavanone azine

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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) 6.79 15.97 -9.31 0 4 0 43 444.534 3 ↓

Analogs

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Popular Name: [(Z)-[(2S)-2-phenylchroman-4-ylidene]amino]thiourea [(Z)-[(2S)-2-phenylchroman-4-yli…

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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) 3.14 8.13 -10.61 3 4 0 60 297.383 3 ↓

Analogs

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Popular Name: [(Z)-[(2R)-2-phenylchroman-4-ylidene]amino]thiourea [(Z)-[(2R)-2-phenylchroman-4-yli…

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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) 3.14 8.12 -10.57 3 4 0 60 297.383 3 ↓

Analogs

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Popular Name: N-[(E)-chroman-4-ylideneamino]-2,5-dimethyl-benzenesulfonamide N-[(E)-chroman-4-ylideneamino]-2…

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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) 3.48 5.98 -12.16 1 5 0 68 330.409 3 ↓
Mid Mid (pH 6-8) 3.48 6.18 -52.34 0 5 -1 70 329.401 3 ↓

Analogs

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Popular Name: 1-tert-butyl-3-[(E)-[(2R)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-ylidene]amino]thiourea 1-tert-butyl-3-[(E)-[(2R)-7-hydr…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80186-6-O K562 (Erythroleukemia Cells) (cluster #6 Of 11), Other Other 8900 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80186 Z80186 K562 (Erythroleukemia Cells) 8900 0.26 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) 3.72 4.68 -11.36 4 6 0 86 385.489 5 ↓

Analogs

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Popular Name: N'-methyl-N-[[(2S)-2-phenylchroman-4-ylidene]amino]-1-sulfanyl-formamidine N'-methyl-N-[[(2S)-2-phenylchrom…

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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) 3.52 9.05 -10.61 2 4 0 46 311.41 4 ↓

Analogs

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Popular Name: 2-[(Z)-chroman-4-ylideneamino]oxyacetic 2-[(Z)-chroman-4-ylideneamino]ox…

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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) 1.19 5.82 -51.98 0 5 -1 71 220.204 3 ↓

Analogs

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Popular Name: N-[(E)-(2,2-dimethyl-6-nitro-chroman-4-ylidene)amino]-4-methyl-benzenesulfonamide N-[(E)-(2,2-dimethyl-6-nitro-chr…

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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) 3.85 7.35 -54.01 0 8 -1 116 388.425 4 ↓
Mid Mid (pH 6-8) 3.85 7.11 -14.34 1 8 0 114 389.433 4 ↓

Analogs

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Popular Name: (2R,3R,4E)-4-[(1R)-2-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)-1-methyl-ethoxy]imino (2R,3R,4E)-4-[(1R)-2-(2,3-dimeth…

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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) 5.33 11.09 -28.11 2 8 1 87 532.661 7 ↓
Hi High (pH 8-9.5) 5.33 11.35 -64.05 0 8 -1 88 530.645 7 ↓
Mid Mid (pH 6-8) 5.33 10.73 -12.26 1 8 0 86 531.653 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-4-[(1S)-2-(2,3-dimethyl-6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)-1-methyl-ethoxy]imino (2R,3R,4E)-4-[(1S)-2-(2,3-dimeth…

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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) 5.33 10.93 -30.78 2 8 1 87 532.661 7 ↓
Hi High (pH 8-9.5) 5.33 11.19 -62.89 0 8 -1 88 530.645 7 ↓
Mid Mid (pH 6-8) 5.33 10.56 -10.71 1 8 0 86 531.653 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-4-[(1R)-2-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-methyl-ethoxy]imino-6-met (2R,3R,4E)-4-[(1R)-2-(6,7-dimeth…

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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) 5.06 10.49 -29.73 2 8 1 87 518.634 7 ↓
Hi High (pH 8-9.5) 5.06 10.79 -63.47 0 8 -1 88 516.618 7 ↓
Mid Mid (pH 6-8) 5.06 10.15 -11.5 1 8 0 86 517.626 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-4-[(1S)-2-(6,7-dimethyl-3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-methyl-ethoxy]imino-6-met (2R,3R,4E)-4-[(1S)-2-(6,7-dimeth…

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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) 5.06 9.86 -31 2 8 1 87 518.634 7 ↓
Hi High (pH 8-9.5) 5.06 10.13 -62.38 0 8 -1 88 516.618 7 ↓
Mid Mid (pH 6-8) 5.06 9.5 -12.63 1 8 0 86 517.626 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-2-(3-methoxyphenyl)-4-[(1R)-1-[3-(2,4,6-trimethylphenyl)isoxazol-5-yl]ethoxy]im (2R,3R,4E)-6-methoxy-2-(3-methox…

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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) 6.23 11.11 -14.92 1 8 0 96 528.605 7 ↓
Mid Mid (pH 6-8) 6.23 11.73 -59.07 0 8 -1 98 527.597 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-2-(3-methoxyphenyl)-4-[(1S)-1-[3-(2,4,6-trimethylphenyl)isoxazol-5-yl]ethoxy]im (2R,3R,4E)-6-methoxy-2-(3-methox…

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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) 6.23 11.21 -15.17 1 8 0 96 528.605 7 ↓
Mid Mid (pH 6-8) 6.23 11.83 -59.53 0 8 -1 98 527.597 7 ↓

Analogs

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Popular Name: (2S,3R,4E)-6-methoxy-2-(3-methoxyphenyl)-4-[(1R)-1-[3-(2,4,6-trimethylphenyl)isoxazol-5-yl]ethoxy]im (2S,3R,4E)-6-methoxy-2-(3-methox…

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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) 6.23 10.56 -18.29 1 8 0 96 528.605 7 ↓
Mid Mid (pH 6-8) 6.23 11.4 -61.17 0 8 -1 98 527.597 7 ↓

Analogs

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Popular Name: (2S,3R,4E)-6-methoxy-2-(3-methoxyphenyl)-4-[(1S)-1-[3-(2,4,6-trimethylphenyl)isoxazol-5-yl]ethoxy]im (2S,3R,4E)-6-methoxy-2-(3-methox…

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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) 6.23 10.66 -18.39 1 8 0 96 528.605 7 ↓
Mid Mid (pH 6-8) 6.23 11.5 -61.85 0 8 -1 98 527.597 7 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-4-[[(2R,3R,6R)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyi (2R,3R,4E)-6-methoxy-4-[[(2R,3R,…

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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) 6.33 11.63 -15.16 1 9 0 97 609.675 10 ↓
Mid Mid (pH 6-8) 6.33 12.25 -65.73 0 9 -1 100 608.667 10 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-4-[[(2R,3S,6R)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyi (2R,3R,4E)-6-methoxy-4-[[(2R,3S,…

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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) 6.33 11.45 -13.44 1 9 0 97 609.675 10 ↓
Mid Mid (pH 6-8) 6.33 12.08 -62.38 0 9 -1 100 608.667 10 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-4-[[(2R,3R,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyi (2R,3R,4E)-6-methoxy-4-[[(2R,3R,…

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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) 6.33 11.36 -13.02 1 9 0 97 609.675 10 ↓
Mid Mid (pH 6-8) 6.33 11.98 -62.13 0 9 -1 100 608.667 10 ↓

Analogs

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Popular Name: (2R,3R,4E)-6-methoxy-4-[[(2R,3S,6S)-3-(4-methoxyphenoxy)-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methoxyi (2R,3R,4E)-6-methoxy-4-[[(2R,3S,…

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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) 6.33 11.34 -14.86 1 9 0 97 609.675 10 ↓
Mid Mid (pH 6-8) 6.33 11.97 -60.38 0 9 -1 100 608.667 10 ↓

Analogs

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Popular Name: (2R,3R)-N-benzyloxy-7-chloro-3-imidazol-1-yl-2-methyl-chroman-4-imine (2R,3R)-N-benzyloxy-7-chloro-3-i…

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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) 3.95 11.75 -7.61 0 5 0 49 367.836 4 ↓
Lo Low (pH 4.5-6) 3.95 12.6 -32.16 1 5 1 50 368.844 4 ↓

Analogs

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Popular Name: (2R,3S)-N-benzyloxy-7-chloro-3-imidazol-1-yl-2-methyl-chroman-4-imine (2R,3S)-N-benzyloxy-7-chloro-3-i…

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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) 3.95 12.2 -4.77 0 5 0 49 367.836 4 ↓
Lo Low (pH 4.5-6) 3.95 12.9 -31.73 1 5 1 50 368.844 4 ↓

Analogs

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Popular Name: (2S,3S)-N-benzyloxy-7-chloro-3-imidazol-1-yl-2-methyl-chroman-4-imine (2S,3S)-N-benzyloxy-7-chloro-3-i…

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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) 3.95 11.75 -7.64 0 5 0 49 367.836 4 ↓
Lo Low (pH 4.5-6) 3.95 12.6 -32.13 1 5 1 50 368.844 4 ↓

Analogs

34537115
34537115

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Popular Name: 6-methoxy-2,2-dimethyl-chroman-4-one 6-methoxy-2,2-dimethyl-chroman-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 2.57 -7.01 1 4 0 51 221.256 1 ↓

Analogs

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Popular Name: 8-methylchroman-4-one 8-methylchroman-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) 2.07 2.88 -6.02 1 3 0 42 177.203 0 ↓

Analogs

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Popular Name: N-(8-fluoro-3,4-dihydro-2H-1-benzopyran-4-ylidene)hydroxylamine N-(8-fluoro-3,4-dihydro-2H-1-ben…

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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) 1.78 2.2 -6.62 1 3 0 42 181.166 0 ↓

Analogs

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Popular Name: N-(6-methoxy-3,4-dihydro-2H-1-benzopyran-4-ylidene)hydroxylamine N-(6-methoxy-3,4-dihydro-2H-1-be…

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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) 1.70 1.4 -8.65 1 4 0 51 193.202 1 ↓

Analogs

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Popular Name: N-[(E)-chroman-4-ylideneamino]-2-(2-phenylphenoxy)acetamide N-[(E)-chroman-4-ylideneamino]-2…

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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) 4.49 11.1 -19.36 1 5 0 60 372.424 5 ↓

Analogs

6581441
6581441

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Popular Name: N-[(E)-chroman-4-ylideneamino]-2-(4-cyanophenoxy)acetamide N-[(E)-chroman-4-ylideneamino]-2…

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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) 2.50 7.81 -20.56 1 6 0 84 321.336 4 ↓

Parameters Provided:

ring.id = 69273
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 = 69273 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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