ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.07	14.22	-55.49	2	7	1	76	523.604	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.07	12.33	-20.07	1	7	0	75	522.596	9	↓ MOL2 SDF SMILES Flexibase

36161488

Analogs

36161493

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.5	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	13.86	-53.66	2	7	1	76	523.604	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	12.05	-19.82	1	7	0	75	522.596	9	↓ MOL2 SDF SMILES Flexibase

36161493

Analogs

36161488

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.5	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.15	13.87	-53.72	2	7	1	76	523.604	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.15	12.07	-19.92	1	7	0	75	522.596	9	↓ MOL2 SDF SMILES Flexibase

36161499

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	3.3	0.31	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	3.3	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	12.01	-20.35	1	7	0	75	520.58	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.84	14.25	-55.66	2	7	1	76	521.588	9	↓ MOL2 SDF SMILES Flexibase

36161503

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	8	0.31	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	8	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.59	11.19	-18.94	1	7	0	75	506.553	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.59	13.47	-53.79	2	7	1	76	507.561	9	↓ MOL2 SDF SMILES Flexibase

36161512

Analogs

36161551
36161577
36161591
36161658
34893255

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	17	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	17	0.29	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	17	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	11.17	-26.8	1	8	0	92	508.525	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	11.66	-58.06	2	8	1	93	509.533	7	↓ MOL2 SDF SMILES Flexibase

36161522

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	23	0.28	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	23	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.32	8.89	-24.72	1	9	0	109	544.58	8	↓ MOL2 SDF SMILES Flexibase

36161547

Analogs

36161609

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	28	0.28	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	28	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.51	11	-20.46	1	7	0	75	530.522	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	13.13	-57.51	2	7	1	76	531.53	9	↓ MOL2 SDF SMILES Flexibase

36161568

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	5.2	0.31	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	5.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.24	10.78	-20.05	1	7	0	75	512.532	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	13.03	-59.15	2	7	1	76	513.54	9	↓ MOL2 SDF SMILES Flexibase

36161577

Analogs

36161591
36161658
36161512

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	2.2	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	2.2	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	13.33	-53.19	2	7	1	76	509.577	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	11.18	-20.29	1	7	0	75	508.569	8	↓ MOL2 SDF SMILES Flexibase

36161591

Analogs

36161658
36161512

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	3.4	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	3.4	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	12.82	-55.13	2	7	1	76	495.55	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.32	10.62	-20.38	1	7	0	75	494.542	8	↓ MOL2 SDF SMILES Flexibase

36161595

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.7	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.7	0.33	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	13.57	-55.82	2	7	1	76	509.577	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	11.37	-20.25	1	7	0	75	508.569	9	↓ MOL2 SDF SMILES Flexibase

36161600

Analogs

36161606

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	9.5	0.29	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	9.5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.60	14.87	-57.09	2	7	1	76	537.631	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.60	12.65	-20.1	1	7	0	75	536.623	10	↓ MOL2 SDF SMILES Flexibase

36161606

Analogs

36161600

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.33	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.4	0.33	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	1.4	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.38	14.34	-56.63	2	7	1	76	523.604	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.15	-20.25	1	7	0	75	522.596	10	↓ MOL2 SDF SMILES Flexibase

36161609

Analogs

36161547

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	52	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	52	0.26	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	52	0.26	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	11.12	-19.58	1	7	0	75	548.512	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	13.26	-60.21	2	7	1	76	549.52	9	↓ MOL2 SDF SMILES Flexibase

36161638

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	4	0.31	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	4	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	14.21	-56.33	2	7	1	76	521.588	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	11.97	-19.04	1	7	0	75	520.58	10	↓ MOL2 SDF SMILES Flexibase

36161644

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	25	0.29	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	25	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	11.16	-20.41	1	7	0	75	504.537	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.10	13.45	-54.54	2	7	1	76	505.545	8	↓ MOL2 SDF SMILES Flexibase

36161648

Analogs

36161458

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	213	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	213	0.23	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	213	0.23	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.97	12.59	-26.72	1	8	0	92	550.606	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.97	13.07	-58.72	2	8	1	93	551.614	8	↓ MOL2 SDF SMILES Flexibase

36161654

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	34	0.28	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	34	0.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.79	11.12	-21.26	1	9	0	101	524.524	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.79	11.6	-49.66	2	9	1	102	525.532	8	↓ MOL2 SDF SMILES Flexibase

36161658

Analogs

36161512

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
BKRB1-1-E	Bradykinin B1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	5.5	0.34	Binding ≤ 1μM
BKRB1_HUMAN	P46663	Bradykinin B1 Receptor, Human	5.5	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	10.01	-60.51	3	7	1	88	467.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	8.68	-19.21	2	7	0	84	466.488	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79031
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 = 79031 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=79031&filter.purchasability=annotated

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    window.zinc.embed('zinc-link', {
        "ring.id": "79031"        

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</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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