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)	-2.10	4.68	-150.38	5	13	-2	209	479.453	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.10	5.31	-144.57	6	13	-1	210	480.461	10	↓ MOL2 SDF SMILES Flexibase

28257252

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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)	-2.10	4.68	-147.16	5	13	-2	209	479.453	10	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.10	5.33	-141.57	6	13	-1	210	480.461	10	↓ MOL2 SDF SMILES Flexibase

17993401

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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)	-1.32	-0.64	-32.55	3	7	-1	120	220.212	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-0.36	-34.36	4	7	0	121	221.22	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.32	-1.1	-95.53	2	7	-2	119	219.204	2	↓ MOL2 SDF SMILES Flexibase

20898517

Analogs

20898519
20898553
20898555
21658995
21658997

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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)	3.77	9.24	-17.22	2	7	0	81	450.498	2	↓ MOL2 SDF SMILES Flexibase

20898519

Analogs

20898553
20898555
21658995
21658997
21659033

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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)	3.77	9.24	-18.32	2	7	0	81	450.498	2	↓ MOL2 SDF SMILES Flexibase

20898520

Analogs

20898522
20898557
20898558
20898599
20898600

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	4500	0.22	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)	3.79	9.23	-18.99	2	7	0	81	450.498	2	↓ MOL2 SDF SMILES Flexibase

20898522

Analogs

20898557
20898558
20898599
20898600
21658992

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	4500	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	4500	0.22	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)	3.79	9.24	-18.45	2	7	0	81	450.498	2	↓ MOL2 SDF SMILES Flexibase

20898524

Analogs

20898525
21659026
21659028
21659051
21659053

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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)	3.82	9.74	-14.81	2	8	0	90	480.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	10.55	-47.12	1	8	-1	93	479.516	3	↓ MOL2 SDF SMILES Flexibase

20898525

Analogs

21658947
21658949
21659003
21659005
21659026

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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)	3.82	9.75	-14.83	2	8	0	90	480.524	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.82	10.55	-46.95	1	8	-1	93	479.516	3	↓ MOL2 SDF SMILES Flexibase

20898527

Analogs

20898529
20898602
20898604
21658958
21658960

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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)	3.61	9.39	-17.56	2	8	0	90	480.524	3	↓ MOL2 SDF SMILES Flexibase

20898529

Analogs

20898602
20898604
21658958
21658960
21659018

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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)	3.61	9.43	-17.95	2	8	0	90	480.524	3	↓ MOL2 SDF SMILES Flexibase

20898531

Analogs

20898532
20898613
20898614
21658944
8587534

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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)	4.64	10.36	-16.7	2	7	0	81	464.525	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	11.16	-45.13	1	7	-1	84	463.517	2	↓ MOL2 SDF SMILES Flexibase

20898532

Analogs

20898613
20898614
21658944
8587534
8587535

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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)	4.64	10.36	-16.66	2	7	0	81	464.525	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.64	11.16	-45.07	1	7	-1	84	463.517	2	↓ MOL2 SDF SMILES Flexibase

20898534

Analogs

20898536
21658989
21658990
21659047
21659049

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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)	4.31	11.14	-13.81	1	8	0	79	494.551	4	↓ MOL2 SDF SMILES Flexibase

20898536

Analogs

21658989
21658990
21659047
21659049
8587544

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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)	4.31	11.14	-13.79	1	8	0	79	494.551	4	↓ MOL2 SDF SMILES Flexibase

20898538

Analogs

20898539
15834132
15834135
15834238

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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)	4.43	12.16	-15.66	1	6	0	61	452.489	2	↓ MOL2 SDF SMILES Flexibase

20898539

Analogs

20898538

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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)	4.43	12.17	-15.35	1	6	0	61	452.489	2	↓ MOL2 SDF SMILES Flexibase

20898541

Analogs

20898543
15834144
15834147
15834250

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	2000	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)	4.39	12.5	-12.1	1	6	0	61	452.489	2	↓ MOL2 SDF SMILES Flexibase

20898543

Analogs

20898541

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	2000	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)	4.39	12.49	-12.04	1	6	0	61	452.489	2	↓ MOL2 SDF SMILES Flexibase

20898545

Analogs

20898547
20898575
20898576
21524902
21524905

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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)	4.61	11.45	-17	1	8	0	79	492.535	2	↓ MOL2 SDF SMILES Flexibase

20898547

Analogs

20898575
20898576
21524902
21524905
21658962

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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)	4.61	11.42	-16.87	1	8	0	79	492.535	2	↓ MOL2 SDF SMILES Flexibase

20898549

Analogs

20898551
20898560
20898562
21658944
21658946

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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)	5.22	11	-16.72	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	11.79	-44.81	1	7	-1	84	477.544	2	↓ MOL2 SDF SMILES Flexibase

20898551

Analogs

20898560
20898562
21658944
21658946
21658999

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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)	5.22	11.03	-16.68	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	11.82	-44.91	1	7	-1	84	477.544	2	↓ MOL2 SDF SMILES Flexibase

20898553

Analogs

20898555
21658995
21658997
21659033
21659035

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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)	4.78	10.56	-16.98	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase

20898555

Analogs

20898569
21658995
21658997
21659033
21659035

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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)	4.78	10.59	-18.74	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase

20898557

Analogs

20898558
21658992
21658994
20898520

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	1500	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)	4.81	10.58	-18.65	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase

20898558

Analogs

21658992
21658994
20898557

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR-1-E	Cystic Fibrosis Transmembrane Conductance Regulator (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.23	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CFTR_HUMAN	P13569	Cystic Fibrosis Transmembrane Conductance Regulator, Human	1500	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)	4.81	10.58	-19.24	2	7	0	81	478.552	2	↓ MOL2 SDF SMILES Flexibase

20898560

Analogs

20898562
21658951
21658953
21659006
21659008

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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)	4.72	8.15	-21.83	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	8.93	-47.03	2	8	-1	104	493.543	2	↓ MOL2 SDF SMILES Flexibase

20898562

Analogs

21658951
21658953
21659006
21659008
20898549

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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)	4.72	8.16	-21.84	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.72	8.95	-46.94	2	8	-1	104	493.543	2	↓ MOL2 SDF SMILES Flexibase

20898564

Analogs

20898565
20898566
20898567
21659003
21659005

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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)	4.72	8.1	-22.16	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase

20898565

Analogs

20898566
20898567
21659003
21659005
21659014

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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)	4.72	8.14	-22.12	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase

20898566

Analogs

20898567
21658947
21658949
21659003
21659005

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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)	4.52	9.48	-20.54	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.95	-42.88	2	8	-1	104	493.543	2	↓ MOL2 SDF SMILES Flexibase

20898567

Analogs

21658947
21658949
21659003
21659005
36365367

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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)	4.52	9.5	-20.57	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.52	9.97	-42.96	2	8	-1	104	493.543	2	↓ MOL2 SDF SMILES Flexibase

20898569

Analogs

20898571
20898602
21659010
21659012
21659041

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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)	4.32	8.59	-21.58	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase

20898571

Analogs

20898602
21659010
21659012
21659041
21659043

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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)	4.32	8.6	-21.8	3	8	0	101	494.551	2	↓ MOL2 SDF SMILES Flexibase

20898572

Analogs

20898574
8587475
8587476

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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)	5.29	13.19	-13.22	1	7	0	70	492.579	3	↓ MOL2 SDF SMILES Flexibase

20898574

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20898572
8587475

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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)	5.29	13.22	-13.28	1	7	0	70	492.579	3	↓ MOL2 SDF SMILES Flexibase

20898575

Analogs

20898576
21524902
21524905
21658962
21658963

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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)	5.17	12.1	-19.31	1	8	0	79	506.562	2	↓ MOL2 SDF SMILES Flexibase

20898576

Analogs

21524902
21524905
21658962
21658963
20898545

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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)	5.17	12.1	-19.48	1	8	0	79	506.562	2	↓ MOL2 SDF SMILES Flexibase

20898577

Analogs

20898578
21524898
21524900
21524916
21524919

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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)	5.18	12.87	-14.45	1	6	0	61	468.582	2	↓ MOL2 SDF SMILES Flexibase

20898578

Analogs

21524898
21524900
21524916
21524919
20898577

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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)	5.18	12.88	-13.4	1	6	0	61	468.582	2	↓ MOL2 SDF SMILES Flexibase

20898579

Analogs

20898582

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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)	4.88	12.67	-22.8	2	8	0	90	502.578	2	↓ MOL2 SDF SMILES Flexibase

20898582

Analogs

20898579

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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)	4.88	13.33	-20.47	2	8	0	90	502.578	2	↓ MOL2 SDF SMILES Flexibase

20898584

Analogs

20898586
20898588
20898590
20898592
20898594

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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)	4.33	11.42	-14.27	1	7	0	70	464.525	3	↓ MOL2 SDF SMILES Flexibase

20898586

Analogs

20898588
20898590
20898592
20898594
20898599

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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)	4.33	11.44	-15.1	1	7	0	70	464.525	3	↓ MOL2 SDF SMILES Flexibase

20898588

Analogs

20898590
20898592
20898594
20898599
20898600

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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)	4.78	12.13	-14.35	1	7	0	70	478.552	3	↓ MOL2 SDF SMILES Flexibase

20898590

Analogs

20898592
20898594
20898599
20898600
20898584

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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)	4.78	12.13	-15.08	1	7	0	70	478.552	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6683
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 = 6683 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6683&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": "6683"        

    });
</script>

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