Compound detail

SMILES: Cn1c(=O)c2c(ncn2C/C(O)=N/c2nc(-c3ccc(Br)cc3)cs2)n(C)c1=O

Formula: C18H15BrN6O3S | MW: 475.3280000000001

LogP: 2.6079 | TPSA: 107.29999999999998

HBA/HBD: 6/1 | RotB: 4

InChIKey: PJTIUFKDAKIUEV-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Amide Clear highlight

Bio motif

ATP mimic pyrimidine H-bond acceptor N ×6 H-bond acceptor O ×2 H-bond donor Gatekeeper aromatic Metal chelator

Functional group

Bromine Imine

Ring system

Benzene Pyrimidine Thiazole

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.909727	-
DOCK_BASE_INTER_RANK	-1.273610	-
DOCK_BASE_INTER_RANK	-1.141040	-
DOCK_BASE_INTER_RANK	-0.886258	-
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	11.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	18.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T07	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T11	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	7	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	11	-
DOCK_FINAL_RANK	0.670790	-
DOCK_FINAL_RANK	0.130943	-
DOCK_FINAL_RANK	0.160920	-
DOCK_FINAL_RANK	2.720203	-
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:ALA10	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ASN125	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLN124	1	-
DOCK_IFP::A:GLU192	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLY191	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:HIS144	1	-
DOCK_IFP::A:HIS222	1	-
DOCK_IFP::A:ILE126	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET169	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE189	1	-
DOCK_IFP::A:PHE190	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE51	1	-
DOCK_IFP::A:PHE74	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:SER95	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR34	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL188	1	-
DOCK_IFP::A:VAL221	1	-
DOCK_IFP::A:VAL9	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	0.612015	-
DOCK_MAX_CLASH_OVERLAP	0.612070	-
DOCK_MAX_CLASH_OVERLAP	0.612099	-
DOCK_MAX_CLASH_OVERLAP	0.657947	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.638166	-
DOCK_PRE_RANK	0.099235	-
DOCK_PRE_RANK	0.128836	-
DOCK_PRE_RANK	2.692210	-
DOCK_PRIMARY_POSE_ID	1136	-
DOCK_PRIMARY_POSE_ID	4431	-
DOCK_PRIMARY_POSE_ID	5138	-
DOCK_PRIMARY_POSE_ID	7154	-
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_t02	-
DOCK_REPORT_ID	selection_import_t07	-
DOCK_REPORT_ID	selection_import_t08	-
DOCK_REPORT_ID	selection_import_t11	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER95;A:TRP221;A:TYR174	-
DOCK_RESIDUE_CONTACTS	A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221	-
DOCK_SCAFFOLD	O=c1[nH]c(=O)c2c(ncn2CC=Nc2nc(-c3ccccc3)cs2)[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(=O)c2c(ncn2CC=Nc2nc(-c3ccccc3)cs2)[nH]1	-
DOCK_SCAFFOLD	O=c1[nH]c(=O)c2c(ncn2CC=Nc2nc(-c3ccccc3)cs2)[nH]1	-
DOCK_SCAFFOLD	O=C(Cn1cnc2[nH]c(=O)[nH]c(=O)c21)Nc1nc(-c2ccccc2)cs1	-
DOCK_SCORE	-30.259800	-
DOCK_SCORE	-40.835200	-
DOCK_SCORE	-37.065800	-
DOCK_SCORE	-23.426500	-
DOCK_SCORE_INTER	-26.382100	-
DOCK_SCORE_INTER	-36.934600	-
DOCK_SCORE_INTER	-33.090100	-
DOCK_SCORE_INTER	-25.701500	-
DOCK_SCORE_INTER_KCAL	-6.301259	-
DOCK_SCORE_INTER_KCAL	-8.821681	-
DOCK_SCORE_INTER_KCAL	-7.903438	-
DOCK_SCORE_INTER_KCAL	-6.138700	-
DOCK_SCORE_INTER_NORM	-0.909727	-
DOCK_SCORE_INTER_NORM	-1.273610	-
DOCK_SCORE_INTER_NORM	-1.141040	-
DOCK_SCORE_INTER_NORM	-0.886258	-
DOCK_SCORE_INTRA	-3.877710	-
DOCK_SCORE_INTRA	-3.900600	-
DOCK_SCORE_INTRA	-3.975610	-
DOCK_SCORE_INTRA	2.274990	-
DOCK_SCORE_INTRA_KCAL	-0.926176	-
DOCK_SCORE_INTRA_KCAL	-0.931643	-
DOCK_SCORE_INTRA_KCAL	-0.949559	-
DOCK_SCORE_INTRA_KCAL	0.543372	-
DOCK_SCORE_INTRA_NORM	-0.133714	-
DOCK_SCORE_INTRA_NORM	-0.134504	-
DOCK_SCORE_INTRA_NORM	-0.137090	-
DOCK_SCORE_INTRA_NORM	0.078448	-
DOCK_SCORE_KCAL	-7.227432	-
DOCK_SCORE_KCAL	-9.753324	-
DOCK_SCORE_KCAL	-8.853018	-
DOCK_SCORE_KCAL	-5.595326	-
DOCK_SCORE_NORM	-1.043440	-
DOCK_SCORE_NORM	-1.408110	-
DOCK_SCORE_NORM	-1.278130	-
DOCK_SCORE_NORM	-0.807810	-
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	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T07_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T11_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C18H15BrN6O3S	-
DOCK_SOURCE_FORMULA	C18H15BrN6O3S	-
DOCK_SOURCE_FORMULA	C18H15BrN6O3S	-
DOCK_SOURCE_FORMULA	C18H15BrN6O3S	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBA	6.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
DOCK_SOURCE_HBD	1.000000	-
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	2.607900	-
DOCK_SOURCE_LOGP	2.607900	-
DOCK_SOURCE_LOGP	2.607900	-
DOCK_SOURCE_LOGP	1.958400	-
DOCK_SOURCE_MW	475.328000	-
DOCK_SOURCE_MW	475.328000	-
DOCK_SOURCE_MW	475.328000	-
DOCK_SOURCE_MW	475.328000	-
DOCK_SOURCE_NAME	Z29992391	-
DOCK_SOURCE_NAME	Z29992391	-
DOCK_SOURCE_NAME	Z29992391	-
DOCK_SOURCE_NAME	Z29992391	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	107.300000	-
DOCK_SOURCE_TPSA	107.300000	-
DOCK_SOURCE_TPSA	107.300000	-
DOCK_SOURCE_TPSA	103.810000	-
DOCK_STRAIN_DELTA	25.241775	-
DOCK_STRAIN_DELTA	24.660852	-
DOCK_STRAIN_DELTA	24.900641	-
DOCK_STRAIN_DELTA	22.186092	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T02	-
DOCK_TARGET	T07	-
DOCK_TARGET	T08	-
DOCK_TARGET	T11	-
EXACT_MASS	474.0109714400001	Da
FORMULA	C18H15BrN6O3S	-
HBA	6	-
HBD	1	-
LOGP	2.6079	-
MOL_WEIGHT	475.3280000000001	g/mol
QED_SCORE	0.36084198282183	-
ROTATABLE_BONDS	4	-
TPSA	107.29999999999998	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
T07	T07	selection_import_t07	1 native pose available	0.13094273305544105	-40.8352	13	0.68	-	Best pose
T08	T08	selection_import_t08	1 native pose available	0.1609201547001851	-37.0658	13	0.68	-	Best pose
T02	T02	selection_import_t02	1 native pose available	0.6707901764584114	-30.2598	16	0.76	-	Best pose
T11	T11	selection_import_t11	1 native pose available	2.720202633499007	-23.4265	10	0.56	-	Best pose

T07 — T07 1 poses · report selection_import_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
368	0.13094273305544105	-1.27361	-40.8352	2	14	13	0.68	0.00	0.00	0.20	-	no	geometry warning; 10 clashes; 2 protein contact clashes; 2 cofactor-context clashes; moderate strain Δ 24.7	Open pose

T08 — T08 1 poses · report selection_import_t08

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
397	0.1609201547001851	-1.14104	-37.0658	4	14	13	0.68	0.17	0.20	0.60	-	no	geometry warning; 10 clashes; 1 protein contact clash; 1 cofactor-context clash; moderate strain Δ 24.9	Open pose

T02 — T02 1 poses · report selection_import_t02

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
458	0.6707901764584114	-0.909727	-30.2598	1	18	16	0.76	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 25.2	Open pose

T11 — T11 1 poses · report selection_import_t11

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
380	2.720202633499007	-0.886258	-23.4265	4	13	10	0.56	0.40	0.40	0.50	-	no	geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 22.2	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

Z29992391

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