UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: KC-7507 KC-7507

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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) 3.27 8.22 -37.47 1 3 1 20 316.425 1 ↓
Mid Mid (pH 6-8) 3.27 6.81 -27.22 1 3 1 20 316.425 1 ↓
Mid Mid (pH 6-8) 3.27 5.84 -4.55 0 3 0 19 315.417 1 ↓

Analogs

4214594
4214594

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Popular Name: azepam azepam

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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 -3.62 -7.29 1 3 0 35 335.234 2 ↓

Analogs

5666944
5666944
5666964
5666964
5666968
5666968

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Popular Name: (4aR,11aR)-1,2,3,4,4a,5,8,9,10,11a-decahydrobenzo[b][1,4]benzodiazepin-7-one (4aR,11aR)-1,2,3,4,4a,5,8,9,10,1…

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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) 1.48 4.24 -7.43 1 3 0 41 218.3 0 ↓
Mid Mid (pH 6-8) 1.81 -3.39 -99.36 2 3 2 45 220.316 0 ↓

Analogs

36216017
36216017

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Popular Name: (2R)-2-amino-N-[[(2S)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-i (2R)-2-amino-N-[[(2S)-5-(2-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 9.7 -90.09 6 6 2 90 471.58 6 ↓
Hi High (pH 8-9.5) 2.79 8.8 -13.53 4 6 0 87 469.564 6 ↓
Hi High (pH 8-9.5) 2.79 9.09 -52.57 5 6 1 88 470.572 6 ↓

Analogs

36216014
36216014

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Popular Name: (2R)-2-amino-N-[[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(1H-i (2R)-2-amino-N-[[(2R)-5-(2-fluor…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 40 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OPRD_RAT P33533 Delta Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 40 0.30 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 40 0.30 Binding ≤ 10μM

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.79 9.67 -89.71 6 6 2 90 471.58 6 ↓
Hi High (pH 8-9.5) 2.79 8.79 -13.25 4 6 0 87 469.564 6 ↓
Hi High (pH 8-9.5) 2.79 9.08 -52.15 5 6 1 88 470.572 6 ↓

Analogs

36216027
36216027

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Popular Name: (2R)-N-[[(2S)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-hydroxy-2-phe (2R)-N-[[(2S)-5-(2-fluorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 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) 2.79 9.63 -35.47 3 5 1 67 418.492 5 ↓
Hi High (pH 8-9.5) 2.79 9.02 -13.48 2 5 0 65 417.484 5 ↓

Analogs

36216024
36216024

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Popular Name: (2R)-N-[[(2R)-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-2-hydroxy-2-phe (2R)-N-[[(2R)-5-(2-fluorophenyl)…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 600 0.28 Binding ≤ 10μM
OPRD-1-E Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRK-1-E Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
OPRM-1-E Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 7 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 1μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 0.37 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 600 0.28 Binding ≤ 10μM
OPRD_RAT P33533 Delta Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRK_RAT P34975 Kappa Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
OPRM_RAT P33535 Mu Opioid Receptor, Rat 7 0.37 Binding ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 7 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) 2.79 9.61 -35.66 3 5 1 67 418.492 5 ↓
Hi High (pH 8-9.5) 2.79 9.02 -13.44 2 5 0 65 417.484 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: chloro-cyclohexyl-[2-(1-piperidyl)ethyl]BLAHcarboxylic chloro-cyclohexyl-[2-(1-piperidy…

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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) 5.97 18.05 -74.31 1 6 0 66 507.078 5 ↓
Hi High (pH 8-9.5) 5.97 15.83 -54.38 0 6 -1 64 506.07 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclohexyl-[2-(1-piperidyl)ethyl]BLAHcarboxylic cyclohexyl-[2-(1-piperidyl)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) 5.56 17.32 -69.82 1 6 0 66 472.633 5 ↓
Hi High (pH 8-9.5) 5.56 15.11 -53.92 0 6 -1 64 471.625 5 ↓
Lo Low (pH 4.5-6) 5.56 17.81 -134.59 2 6 1 67 473.641 5 ↓

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) 4.21 14.55 -13.58 0 8 0 77 516.642 6 ↓

Parameters Provided:

ring.id = 511
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 = 511 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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