Compound detail

SMILES: COc1ccc(Oc2ccc(C[N@@H+](C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1

Formula: C22H24N7O2+ | MW: 418.4810000000001

LogP: 1.5999999999999994 | TPSA: 126.5

HBA/HBD: 8/3 | RotB: 7

InChIKey: SWCIFVXOLXOGHA-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hydroquinone H-bond acceptor N ×4 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Primary amine ×2 Aryl ether ×2 Ether ×2

Ring system

Benzene ×2 Pyrimidine Pyrazine

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-1.011280	-
DOCK_BASE_INTER_RANK	-1.159570	-
DOCK_BASE_INTER_RANK	-0.904928	-
DOCK_BASE_INTER_RANK	-0.724736	-
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	16.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_EXPERIMENT	T06	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T12	-
DOCK_EXPERIMENT_ID	4	-
DOCK_EXPERIMENT_ID	5	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	10	-
DOCK_FINAL_RANK	6.502149	-
DOCK_FINAL_RANK	3.625180	-
DOCK_FINAL_RANK	4.202676	-
DOCK_FINAL_RANK	4.782504	-
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:ALA34	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ARG59	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP54	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN56	1	-
DOCK_IFP::A:GLU217	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:HIS182	1	-
DOCK_IFP::A:ILE160	1	-
DOCK_IFP::A:ILE47	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU90	1	-
DOCK_IFP::A:LEU97	1	-
DOCK_IFP::A:LYS178	1	-
DOCK_IFP::A:LYS220	1	-
DOCK_IFP::A:MET101	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET55	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE233	1	-
DOCK_IFP::A:PHE58	1	-
DOCK_IFP::A:PHE94	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:SER89	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR184	1	-
DOCK_IFP::A:THR86	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR166	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR57	1	-
DOCK_IFP::A:TYR97	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL32	1	-
DOCK_IFP::A:VAL33	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG116	1	-
DOCK_IFP::B:ARG46	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP13	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:CYS72	1	-
DOCK_IFP::B:GLY157	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:ILE45	1	-
DOCK_IFP::B:ILE76	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:MET78	1	-
DOCK_IFP::B:PHE55	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO88	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER74	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:TYR49	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL87	1	-
DOCK_IFP::D:HIS267	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	0.682069	-
DOCK_MAX_CLASH_OVERLAP	0.682138	-
DOCK_MAX_CLASH_OVERLAP	0.682076	-
DOCK_MAX_CLASH_OVERLAP	0.682168	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	4	-
DOCK_POSE_COUNT	2	-
DOCK_PRE_RANK	5.573296	-
DOCK_PRE_RANK	2.839212	-
DOCK_PRE_RANK	3.596016	-
DOCK_PRE_RANK	4.074978	-
DOCK_PRIMARY_POSE_ID	8817	-
DOCK_PRIMARY_POSE_ID	10644	-
DOCK_PRIMARY_POSE_ID	15396	-
DOCK_PRIMARY_POSE_ID	23120	-
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	dockmulti_91311c650f2e_T06	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T07	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T09	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T12	-
DOCK_RESIDUE_CONTACTS	A:ALA34;A:ARG59;A:ASP54;A:GLN56;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE233;A:PHE58;A:PHE94;A:SER89;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL206;D:HIS267	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
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_SCAFFOLD	c1ccc(Oc2ccc(C[NH2+]Cc3cnc4ncncc4n3)cc2)cc1	-
DOCK_SCAFFOLD	c1ccc(Oc2ccc(C[NH2+]Cc3cnc4ncncc4n3)cc2)cc1	-
DOCK_SCAFFOLD	c1ccc(Oc2ccc(C[NH2+]Cc3cnc4ncncc4n3)cc2)cc1	-
DOCK_SCAFFOLD	c1ccc(Oc2ccc(C[NH2+]Cc3cnc4ncncc4n3)cc2)cc1	-
DOCK_SCORE	-28.691400	-
DOCK_SCORE	-31.543500	-
DOCK_SCORE	-26.065300	-
DOCK_SCORE	-21.680600	-
DOCK_SCORE_INTER	-31.349700	-
DOCK_SCORE_INTER	-35.946800	-
DOCK_SCORE_INTER	-28.052800	-
DOCK_SCORE_INTER	-22.466800	-
DOCK_SCORE_INTER_KCAL	-7.487750	-
DOCK_SCORE_INTER_KCAL	-8.585749	-
DOCK_SCORE_INTER_KCAL	-6.700299	-
DOCK_SCORE_INTER_KCAL	-5.366105	-
DOCK_SCORE_INTER_NORM	-1.011280	-
DOCK_SCORE_INTER_NORM	-1.159570	-
DOCK_SCORE_INTER_NORM	-0.904928	-
DOCK_SCORE_INTER_NORM	-0.724736	-
DOCK_SCORE_INTRA	2.658280	-
DOCK_SCORE_INTRA	4.403310	-
DOCK_SCORE_INTRA	1.987460	-
DOCK_SCORE_INTRA	0.786164	-
DOCK_SCORE_INTRA_KCAL	0.634920	-
DOCK_SCORE_INTRA_KCAL	1.051713	-
DOCK_SCORE_INTRA_KCAL	0.474697	-
DOCK_SCORE_INTRA_KCAL	0.187772	-
DOCK_SCORE_INTRA_NORM	0.085751	-
DOCK_SCORE_INTRA_NORM	0.142042	-
DOCK_SCORE_INTRA_NORM	0.064112	-
DOCK_SCORE_INTRA_NORM	0.025360	-
DOCK_SCORE_KCAL	-6.852826	-
DOCK_SCORE_KCAL	-7.534039	-
DOCK_SCORE_KCAL	-6.225593	-
DOCK_SCORE_KCAL	-5.178325	-
DOCK_SCORE_NORM	-0.925530	-
DOCK_SCORE_NORM	-1.017530	-
DOCK_SCORE_NORM	-0.840816	-
DOCK_SCORE_NORM	-0.699375	-
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	results_T06_top1000.sdf	-
DOCK_SOURCE_FILE	results_T07_top1000.sdf	-
DOCK_SOURCE_FILE	results_T09_top1000.sdf	-
DOCK_SOURCE_FILE	results_T12_top1000.sdf	-
DOCK_SOURCE_FORMULA	C22H24N7O2+	-
DOCK_SOURCE_FORMULA	C22H24N7O2+	-
DOCK_SOURCE_FORMULA	C22H24N7O2+	-
DOCK_SOURCE_FORMULA	C22H24N7O2+	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBA	8.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HBD	3.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	1.600000	-
DOCK_SOURCE_LOGP	1.600000	-
DOCK_SOURCE_LOGP	1.600000	-
DOCK_SOURCE_LOGP	1.600000	-
DOCK_SOURCE_MW	418.481000	-
DOCK_SOURCE_MW	418.481000	-
DOCK_SOURCE_MW	418.481000	-
DOCK_SOURCE_MW	418.481000	-
DOCK_SOURCE_NAME	OHD_TB2022_22	-
DOCK_SOURCE_NAME	OHD_TB2022_22	-
DOCK_SOURCE_NAME	OHD_TB2022_22	-
DOCK_SOURCE_NAME	OHD_TB2022_22	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	126.500000	-
DOCK_SOURCE_TPSA	126.500000	-
DOCK_SOURCE_TPSA	126.500000	-
DOCK_SOURCE_TPSA	126.500000	-
DOCK_STRAIN_DELTA	27.480885	-
DOCK_STRAIN_DELTA	25.099475	-
DOCK_STRAIN_DELTA	22.110994	-
DOCK_STRAIN_DELTA	23.792099	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T06	-
DOCK_TARGET	T07	-
DOCK_TARGET	T09	-
DOCK_TARGET	T12	-
EXACT_MASS	418.19859942809	Da
FORMULA	C22H24N7O2+	-
HBA	8	-
HBD	3	-
LOGP	1.5999999999999994	-
MOL_WEIGHT	418.4810000000001	g/mol
QED_SCORE	0.4130802507219904	-
ROTATABLE_BONDS	7	-
TPSA	126.5	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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
T07	T07	dockmulti_91311c650f2e_T07	4 native pose available	3.62518003355243	-31.5435	15	0.79	-	Best pose
T09	T09	dockmulti_91311c650f2e_T09	4 native pose available	4.202675710840571	-26.0653	17	0.81	-	Best pose
T12	T12	dockmulti_91311c650f2e_T12	2 native pose available	4.7825035427253315	-21.6806	16	1.00	-	Best pose
T06	T06	dockmulti_91311c650f2e_T06	4 native pose available	6.5021490482611854	-28.6914	19	0.90	-	Best pose

T07 — T07 4 poses · report dockmulti_91311c650f2e_T07

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
206	3.62518003355243	-1.15957	-31.5435	7	18	15	0.79	0.83	0.80	0.80	-	no	geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 25.1	Open pose
208	5.56163375977375	-1.27976	-33.3386	10	17	15	0.79	0.83	0.80	0.80	-	no	geometry warning; 13 clashes; 10 protein contact clashes; high strain Δ 30.3	Open pose
207	5.72548440102922	-1.22278	-33.4571	7	16	15	0.79	0.83	0.80	0.80	-	yes	excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 25.8	Open pose
205	7.357415661344403	-1.25747	-34.5592	9	16	14	0.74	0.83	0.80	0.80	-	yes	excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 17.8	Open pose

T09 — T09 4 poses · report dockmulti_91311c650f2e_T09

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
199	4.202675710840571	-0.904928	-26.0653	11	19	17	0.81	0.57	0.67	0.67	-	no	geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 22.1	Open pose
200	6.232864882160108	-0.830738	-24.814	10	18	17	0.81	0.71	0.83	0.83	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.4	Open pose
201	6.4696044670287485	-0.845079	-19.2167	6	15	12	0.57	0.00	0.17	0.17	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 31.8	Open pose
198	7.813567380863088	-0.770268	-21.9739	2	18	14	0.67	0.00	0.00	0.00	-	yes	excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 21.4	Open pose

T12 — T12 2 poses · report dockmulti_91311c650f2e_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
177	4.7825035427253315	-0.724736	-21.6806	8	20	16	1.00	0.33	0.40	0.40	-	no	geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 23.8	Open pose
178	7.960284270164372	-0.912308	-27.3911	12	20	15	0.94	0.50	0.60	0.70	-	yes	excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 22.8	Open pose

T06 — T06 4 poses · report dockmulti_91311c650f2e_T06

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
238	6.5021490482611854	-1.01128	-28.6914	7	21	19	0.90	0.80	1.00	1.00	-	no	geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 27.5	Open pose
240	8.048534187557069	-0.937664	-16.8084	3	22	19	0.90	0.40	0.50	0.75	-	no	geometry warning; 16 clashes; 16 protein contact clashes; high strain Δ 26.1	Open pose
237	6.518007267026661	-0.936931	-25.8277	10	20	16	0.76	0.80	1.00	1.00	-	yes	excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.9	Open pose
239	9.61435439629328	-0.873592	-20.8094	4	19	17	0.81	0.60	0.50	0.75	-	yes	excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.3	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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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⚗ AI Structural Analysis

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Edit compound

OHD_TB2022_22

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis