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)	2.31	9.79	-38.91	1	5	0	70	291.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.96	-44.77	0	5	-1	69	290.368	3	↓ MOL2 SDF SMILES Flexibase

62926552

Analogs

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Popular Name: (3S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(6-ethylthieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.31	9.82	-46.93	1	5	0	70	291.376	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	8.98	-46.95	0	5	-1	69	290.368	3	↓ MOL2 SDF SMILES Flexibase

62933437

Analogs

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Popular Name: (3R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(5,6-dimethylthieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	9.67	-36.6	1	5	0	70	291.376	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.22	-45.56	0	5	-1	69	290.368	2	↓ MOL2 SDF SMILES Flexibase

62933438

Analogs

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Popular Name: (3S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(5,6-dimethylthieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	9.72	-44.34	1	5	0	70	291.376	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.11	9.36	-45.24	0	5	-1	69	290.368	2	↓ MOL2 SDF SMILES Flexibase

62933449

Analogs

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Popular Name: (3S)-3-methyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-methyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	8.21	-40.18	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.35	-44.82	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase

62933450

Analogs

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Popular Name: (3R)-3-methyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-methyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.52	8.22	-49.03	1	5	0	70	263.322	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.52	7.38	-47.63	0	5	-1	69	262.314	2	↓ MOL2 SDF SMILES Flexibase

62933635

Analogs

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Popular Name: (3R)-3-ethyl-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic (3R)-3-ethyl-1-(6-ethylthieno[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	10.36	-35.78	1	5	0	70	305.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.54	-45.61	0	5	-1	69	304.395	4	↓ MOL2 SDF SMILES Flexibase

62933636

Analogs

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Popular Name: (3S)-3-ethyl-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic (3S)-3-ethyl-1-(6-ethylthieno[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.64	10.29	-37.68	1	5	0	70	305.403	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.64	9.54	-46.32	0	5	-1	69	304.395	4	↓ MOL2 SDF SMILES Flexibase

62933993

Analogs

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Popular Name: (3S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(5,6-dimethylthieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	10.25	-44.99	1	5	0	70	305.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	9.67	-49.98	0	5	-1	69	304.395	3	↓ MOL2 SDF SMILES Flexibase

62933994

Analogs

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Popular Name: (3R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(5,6-dimethylthieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.45	10.21	-44.28	1	5	0	70	305.403	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.45	9.81	-52.51	0	5	-1	69	304.395	3	↓ MOL2 SDF SMILES Flexibase

62934001

Analogs

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Popular Name: (3S)-3-ethyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-ethyl-1-thieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	8.73	-34.43	1	5	0	70	277.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	7.84	-43.91	0	5	-1	69	276.341	3	↓ MOL2 SDF SMILES Flexibase

62934002

Analogs

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Popular Name: (3R)-3-ethyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-ethyl-1-thieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.85	8.69	-47.98	1	5	0	70	277.349	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.85	7.94	-46.11	0	5	-1	69	276.341	3	↓ MOL2 SDF SMILES Flexibase

62934565

Analogs

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Popular Name: (3S)-3-propyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3S)-3-propyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	9.54	-49.37	1	5	0	70	291.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.6	-44.24	0	5	-1	69	290.368	4	↓ MOL2 SDF SMILES Flexibase

62934566

Analogs

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Popular Name: (3R)-3-propyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-3-carboxylic (3R)-3-propyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.41	9.44	-38.95	1	5	0	70	291.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	8.69	-46.36	0	5	-1	69	290.368	4	↓ MOL2 SDF SMILES Flexibase

55042340

Analogs

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Popular Name: N-ethyl-N-[(3R)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide N-ethyl-N-[(3R)-1-(2-methylthien…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.22	-15.23	0	5	0	49	304.419	3	↓ MOL2 SDF SMILES Flexibase

55042341

Analogs

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Popular Name: N-ethyl-N-[(3S)-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide N-ethyl-N-[(3S)-1-(2-methylthien…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	7.41	-15.23	0	5	0	49	304.419	3	↓ MOL2 SDF SMILES Flexibase

69703429

Analogs

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Popular Name: (2S)-N-ethoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2S)-N-ethoxy-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	6.52	-20.4	1	6	0	67	292.364	4	↓ MOL2 SDF SMILES Flexibase

69703431

Analogs

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Popular Name: (2R)-N-ethoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2R)-N-ethoxy-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	6.84	-20.3	1	6	0	67	292.364	4	↓ MOL2 SDF SMILES Flexibase

65542036

Analogs

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Popular Name: (2S)-N-butyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2S)-N-butyl-1-thieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	7.01	-16.44	1	5	0	58	304.419	5	↓ MOL2 SDF SMILES Flexibase

65542039

Analogs

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Popular Name: (2R)-N-butyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2R)-N-butyl-1-thieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.46	7.41	-16.27	1	5	0	58	304.419	5	↓ MOL2 SDF SMILES Flexibase

65590427

Analogs

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.92	5.84	-8.77	1	6	0	76	321.402	4	↓ MOL2 SDF SMILES Flexibase

49236355

Analogs

31946534
31946535
31946536
31946537

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Popular Name: (2R)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-pyrrolidine-2-carboxamide (2R)-1-(6-ethylthieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	6.23	-16.93	1	5	0	58	290.392	3	↓ MOL2 SDF SMILES Flexibase

49236357

Analogs

31946534
31946535
31946536
31946537

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Popular Name: (2S)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-pyrrolidine-2-carboxamide (2S)-1-(6-ethylthieno[2,3-d]pyri…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	6.62	-16.54	1	5	0	58	290.392	3	↓ MOL2 SDF SMILES Flexibase

49236363

Analogs

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Popular Name: (2S)-N-methyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2S)-N-methyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	4.63	-17.07	1	5	0	58	262.338	2	↓ MOL2 SDF SMILES Flexibase

49236365

Analogs

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Popular Name: (2R)-N-methyl-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxamide (2R)-N-methyl-1-thieno[2,3-d]pyr…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	5.04	-16.92	1	5	0	58	262.338	2	↓ MOL2 SDF SMILES Flexibase

37308757

Analogs

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Popular Name: (2R,4R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4R)-1-(5,6-dimethylthieno[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.61	5.69	-59.07	1	6	-1	89	292.34	2	↓ MOL2 SDF SMILES Flexibase

37308758

Analogs

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Popular Name: (2R,4S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-4-hydroxy-pyrrolidine-2-carboxylic (2R,4S)-1-(5,6-dimethylthieno[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.61	6.34	-57.32	1	6	-1	89	292.34	2	↓ MOL2 SDF SMILES Flexibase

37308759

Analogs

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Popular Name: (2R,4R)-4-hydroxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4R)-4-hydroxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.21	3.81	-57.78	1	6	-1	89	264.286	2	↓ MOL2 SDF SMILES Flexibase

37308760

Analogs

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Popular Name: (2R,4S)-4-hydroxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4S)-4-hydroxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.21	3.8	-58.92	1	6	-1	89	264.286	2	↓ MOL2 SDF SMILES Flexibase

37308766

Analogs

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Popular Name: (2R,4R)-4-methoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4R)-4-methoxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.60	6.03	-55.49	0	6	-1	78	278.313	3	↓ MOL2 SDF SMILES Flexibase

37308767

Analogs

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Popular Name: (2R,4S)-4-methoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2R,4S)-4-methoxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.60	6.04	-57.09	0	6	-1	78	278.313	3	↓ MOL2 SDF SMILES Flexibase

37308768

Analogs

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Popular Name: (2S,4R)-4-methoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2S,4R)-4-methoxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.60	6.25	-53.75	0	6	-1	78	278.313	3	↓ MOL2 SDF SMILES Flexibase

37308769

Analogs

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Popular Name: (2S,4S)-4-methoxy-1-thieno[2,3-d]pyrimidin-4-yl-pyrrolidine-2-carboxylic (2S,4S)-4-methoxy-1-thieno[2,3-d…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.60	6.17	-56.21	0	6	-1	78	278.313	3	↓ MOL2 SDF SMILES Flexibase

67725663

Analogs

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Popular Name: 4-[(3R)-3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic 4-[(3R)-3-(ethylcarbamoyl)pyrrol…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.09	-50	1	7	-1	98	333.393	4	↓ MOL2 SDF SMILES Flexibase

67725666

Analogs

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Popular Name: 4-[(3S)-3-(ethylcarbamoyl)pyrrolidin-1-yl]-5-methyl-thieno[2,3-d]pyrimidine-6-carboxylic 4-[(3S)-3-(ethylcarbamoyl)pyrrol…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.70	7.23	-51.15	1	7	-1	98	333.393	4	↓ MOL2 SDF SMILES Flexibase

42434723

Analogs

42434724

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Popular Name: [(2R)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl]methanol [(2R)-1-thieno[2,3-d]pyrimidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	4.02	-8.98	1	4	0	49	235.312	2	↓ MOL2 SDF SMILES Flexibase

42434724

Analogs

42434723

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl]methanol [(2S)-1-thieno[2,3-d]pyrimidin-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.28	4.02	-8.98	1	4	0	49	235.312	2	↓ MOL2 SDF SMILES Flexibase

42434725

Analogs

42434726

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Popular Name: [(2R)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol [(2R)-1-(5,6-dimethylthieno[2,3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.64	-8.84	1	4	0	49	263.366	2	↓ MOL2 SDF SMILES Flexibase

42434726

Analogs

42434725

Draw Identity 99% 90% 80% 70%

Popular Name: [(2S)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol [(2S)-1-(5,6-dimethylthieno[2,3-…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.6	-8.98	1	4	0	49	263.366	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31685
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 = 31685 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31685&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "31685"        

    });
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