Compound detail

SMILES: CS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(F)c3C(N)=O)n2)CC1

Formula: C17H20BrFN6O3S | MW: 487.3550000000002

LogP: 2.0566 | TPSA: 130.31

HBA/HBD: 7/3 | RotB: 6

InChIKey: WYMXMVOAIHZIFF-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Bromine Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine ×2 Sulfonamide Bromine Fluorine

Ring system

Benzene Pyrimidine Pipecolinyl ring

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.844383	-
DOCK_BASE_INTER_RANK	-0.949604	-
DOCK_BASE_INTER_RANK	-0.903101	-
DOCK_BASE_INTER_RANK	-1.049580	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	10	-
DOCK_EXPERIMENT_ID	12	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	5.214024	-
DOCK_FINAL_RANK	4.041551	-
DOCK_FINAL_RANK	2.481407	-
DOCK_FINAL_RANK	4.537823	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA158	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASN91	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU186	1	-
DOCK_IFP::A:GLU21	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS93	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TRP92	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY73	1	-
DOCK_IFP::B:GLY75	1	-
DOCK_IFP::B:GLY77	1	-
DOCK_IFP::B:HIS14	1	-
DOCK_IFP::B:ILE15	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.681893	-
DOCK_MAX_CLASH_OVERLAP	0.714132	-
DOCK_MAX_CLASH_OVERLAP	0.681759	-
DOCK_MAX_CLASH_OVERLAP	0.681917	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	5.156003	-
DOCK_PRE_RANK	3.954746	-
DOCK_PRE_RANK	2.409579	-
DOCK_PRE_RANK	4.497825	-
DOCK_PRIMARY_POSE_ID	6146	-
DOCK_PRIMARY_POSE_ID	7528	-
DOCK_PRIMARY_POSE_ID	10249	-
DOCK_PRIMARY_POSE_ID	14313	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t10	-
DOCK_REPORT_ID	selection_import_t12	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:ASN91;A:GLU186;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44	-
DOCK_SCAFFOLD	c1ccc(Nc2ccnc(NC3CCNCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ccnc(NC3CCNCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ccnc(NC3CCNCC3)n2)cc1	-
DOCK_SCAFFOLD	c1ccc(Nc2ccnc(NC3CCNCC3)n2)cc1	-
DOCK_SCORE	-25.056300	-
DOCK_SCORE	-24.359200	-
DOCK_SCORE	-19.904500	-
DOCK_SCORE	-30.597800	-
DOCK_SCORE_INTER	-24.487100	-
DOCK_SCORE_INTER	-27.538500	-
DOCK_SCORE_INTER	-26.189900	-
DOCK_SCORE_INTER	-30.437900	-
DOCK_SCORE_INTER_KCAL	-5.848646	-
DOCK_SCORE_INTER_KCAL	-6.577461	-
DOCK_SCORE_INTER_KCAL	-6.255353	-
DOCK_SCORE_INTER_KCAL	-7.269971	-
DOCK_SCORE_INTER_NORM	-0.844383	-
DOCK_SCORE_INTER_NORM	-0.949604	-
DOCK_SCORE_INTER_NORM	-0.903101	-
DOCK_SCORE_INTER_NORM	-1.049580	-
DOCK_SCORE_INTRA	-0.569177	-
DOCK_SCORE_INTRA	3.179330	-
DOCK_SCORE_INTRA	6.285470	-
DOCK_SCORE_INTRA	-0.159951	-
DOCK_SCORE_INTRA_KCAL	-0.135946	-
DOCK_SCORE_INTRA_KCAL	0.759370	-
DOCK_SCORE_INTRA_KCAL	1.501259	-
DOCK_SCORE_INTRA_KCAL	-0.038204	-
DOCK_SCORE_INTRA_NORM	-0.019627	-
DOCK_SCORE_INTRA_NORM	0.109632	-
DOCK_SCORE_INTRA_NORM	0.216740	-
DOCK_SCORE_INTRA_NORM	-0.005516	-
DOCK_SCORE_KCAL	-5.984597	-
DOCK_SCORE_KCAL	-5.818097	-
DOCK_SCORE_KCAL	-4.754110	-
DOCK_SCORE_KCAL	-7.308162	-
DOCK_SCORE_NORM	-0.864010	-
DOCK_SCORE_NORM	-0.839971	-
DOCK_SCORE_NORM	-0.686361	-
DOCK_SCORE_NORM	-1.055100	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_RESTR_NORM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T10_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T12_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C17H20BrFN6O3S	-
DOCK_SOURCE_FORMULA	C17H20BrFN6O3S	-
DOCK_SOURCE_FORMULA	C17H20BrFN6O3S	-
DOCK_SOURCE_FORMULA	C17H20BrFN6O3S	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_HEAVY_ATOMS	29.000000	-
DOCK_SOURCE_LOGP	2.056600	-
DOCK_SOURCE_LOGP	2.056600	-
DOCK_SOURCE_LOGP	2.056600	-
DOCK_SOURCE_LOGP	2.056600	-
DOCK_SOURCE_MW	487.355000	-
DOCK_SOURCE_MW	487.355000	-
DOCK_SOURCE_MW	487.355000	-
DOCK_SOURCE_MW	487.355000	-
DOCK_SOURCE_NAME	KB_HAT_107	-
DOCK_SOURCE_NAME	KB_HAT_107	-
DOCK_SOURCE_NAME	KB_HAT_107	-
DOCK_SOURCE_NAME	KB_HAT_107	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_RINGS	3.000000	-
DOCK_SOURCE_TPSA	130.310000	-
DOCK_SOURCE_TPSA	130.310000	-
DOCK_SOURCE_TPSA	130.310000	-
DOCK_SOURCE_TPSA	130.310000	-
DOCK_STRAIN_DELTA	38.567169	-
DOCK_STRAIN_DELTA	50.684725	-
DOCK_STRAIN_DELTA	44.598132	-
DOCK_STRAIN_DELTA	29.577250	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T10	-
DOCK_TARGET	T12	-
DOCK_TARGET	T16	-
DOCK_TARGET	T22	-
EXACT_MASS	486.04849981999996	Da
FORMULA	C17H20BrFN6O3S	-
HBA	7	-
HBD	3	-
LOGP	2.0566	-
MOL_WEIGHT	487.3550000000002	g/mol
QED_SCORE	0.5687622676860363	-
ROTATABLE_BONDS	6	-
TPSA	130.31	A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T16	T16	selection_import_t16	1 native pose available	2.481406730640103	-19.9045	7	0.58	-	Best pose
T12	T12	selection_import_t12	1 native pose available	4.041550900907241	-24.3592	16	1.00	-	Best pose
T22	T22	selection_import_t22	1 native pose available	4.537823043033988	-30.5978	20	0.95	-	Best pose
T10	T10	selection_import_t10	1 native pose available	5.2140236391994295	-25.0563	15	0.88	-	Best pose

T16 — T16 1 poses · report selection_import_t16

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
84	2.481406730640103	-0.903101	-19.9045	6	15	7	0.58	-	-	-	-	no	geometry warning; 9 clashes; 1 protein clash; high strain Δ 44.6	Open pose

T12 — T12 1 poses · report selection_import_t12

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
76	4.041550900907241	-0.949604	-24.3592	13	20	16	1.00	0.58	0.60	0.70	-	no	geometry warning; 12 clashes; 2 protein clashes; high strain Δ 50.7	Open pose

T22 — T22 1 poses · report selection_import_t22

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
75	4.537823043033988	-1.04958	-30.5978	11	21	20	0.95	0.47	0.55	0.55	-	no	geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 29.6	Open pose

T10 — T10 1 poses · report selection_import_t10

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
50	5.2140236391994295	-0.844383	-25.0563	11	16	15	0.88	0.69	0.73	0.82	-	no	geometry warning; 9 clashes; 3 protein clashes; high strain Δ 38.6	Open pose

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.

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Edit compound

KB_HAT_107

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Docking across targets

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer