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)	3.29	8.88	-14.53	1	4	0	54	316.339	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.29	8.99	-27.25	2	4	1	56	317.347	3	↓ MOL2 SDF SMILES Flexibase

13684386

Analogs

9344

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	3981	0.32	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	3981	0.32	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)	3.57	9.82	-11.13	1	4	0	54	312.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.57	9.85	-30.18	2	4	1	56	313.384	3	↓ MOL2 SDF SMILES Flexibase

13684390

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	9333	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	9333	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)	4.02	10.55	-14.34	1	4	0	54	366.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.02	10.52	-26.24	2	4	1	56	367.354	4	↓ MOL2 SDF SMILES Flexibase

13684394

Analogs

3587
596486

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	191	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	191	0.39	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	191	0.39	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)	3.60	9.27	-11.92	1	4	0	54	312.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	9.47	-31.47	2	4	1	56	313.384	3	↓ MOL2 SDF SMILES Flexibase

13684398

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	240	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	240	0.34	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	240	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)	4.04	9.63	-13.17	1	4	0	54	366.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.04	9.83	-34.61	2	4	1	56	367.354	4	↓ MOL2 SDF SMILES Flexibase

13684402

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	115	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	115	0.39	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	115	0.39	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)	3.20	7.91	-14.05	1	5	0	64	328.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	8.11	-31.85	2	5	1	65	329.383	4	↓ MOL2 SDF SMILES Flexibase

13684406

Analogs

9344

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	28	0.44	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	28	0.44	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	9.3	-11.81	1	4	0	54	312.376	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.49	-31.57	2	4	1	56	313.384	3	↓ MOL2 SDF SMILES Flexibase

13684410

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	24	0.40	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	24	0.40	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)	4.07	9.63	-11.36	1	4	0	54	366.346	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.07	9.82	-37.49	2	4	1	56	367.354	4	↓ MOL2 SDF SMILES Flexibase

13684414

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	24	0.43	Binding ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	537	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	24	0.43	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	24	0.43	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	537	0.35	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.23	7.92	-12.77	1	5	0	64	328.375	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.23	8.12	-33.78	2	5	1	65	329.383	4	↓ MOL2 SDF SMILES Flexibase

13684417

Analogs

596486
3587

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	32	0.40	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	32	0.40	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	32	0.40	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)	4.68	10.54	-11.36	1	4	0	54	340.43	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.68	10.73	-31.71	2	4	1	56	341.438	4	↓ MOL2 SDF SMILES Flexibase

13684421

Analogs

3587

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	43	0.43	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	43	0.43	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	43	0.43	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)	3.85	9.14	-10.94	1	4	0	54	332.794	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	9.33	-34.98	2	4	1	56	333.802	3	↓ MOL2 SDF SMILES Flexibase

13684424

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	27	0.39	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	27	0.39	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)	3.34	9.28	-14.52	1	6	0	81	356.385	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	9.48	-39.52	2	6	1	82	357.393	5	↓ MOL2 SDF SMILES Flexibase

13684427

Analogs

596486
3587

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	35	0.42	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	35	0.42	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	35	0.42	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)	2.93	9.01	-13.41	1	5	0	78	323.359	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.21	-41.48	2	5	1	80	324.367	3	↓ MOL2 SDF SMILES Flexibase

13684435

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.40	Binding ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	693	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	19	0.40	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	19	0.40	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	693	0.32	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	9.5	-14.48	1	5	0	64	376.847	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.83	9.7	-35.32	2	5	1	65	377.855	6	↓ MOL2 SDF SMILES Flexibase

13684439

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.38	Binding ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	268	0.33	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	25	0.38	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	25	0.38	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	268	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	9.82	-19.56	1	6	0	81	370.412	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.77	10.02	-40.52	2	6	1	82	371.42	6	↓ MOL2 SDF SMILES Flexibase

13684443

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFB1-1-E	Transforming Growth Factor Beta-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.37	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	15	0.38	Binding ≤ 10μM
Z81020-3-O	HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other	Other	14	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	15	0.38	Binding ≤ 1μM
TGFB1_HUMAN	P01137	Transforming Growth Factor Beta-1, Human	19	0.37	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	15	0.38	Binding ≤ 10μM
TGFB1_HUMAN	P01137	Transforming Growth Factor Beta-1, Human	19	0.37	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	14	0.38	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	10.38	-45.12	2	6	1	68	386.479	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.79	-12.47	1	6	0	67	385.471	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.26	10.57	-78.38	3	6	2	69	387.487	7	↓ MOL2 SDF SMILES Flexibase

13684472

Analogs

3945797

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	91	0.33	Binding ≤ 10μM
Z81020-4-O	HepG2 (Hepatoblastoma Cells) (cluster #4 Of 8), Other	Other	538	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	91	0.33	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	91	0.33	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	538	0.29	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.35	6.82	-17.9	2	7	0	93	399.454	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	7.02	-41.08	3	7	1	94	400.462	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 226530
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 = 226530 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "ring.id": "226530"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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