Compound detail

SMILES: Cc1sc2ncnc(N3CCC(C(=O)NCc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C

Formula: C21H25N5O3S2 | MW: 459.5970000000002

LogP: 2.488340000000001 | TPSA: 118.27999999999999

HBA/HBD: 7/2 | RotB: 5

InChIKey: CLMFWBQLHGQYBB-UHFFFAOYSA-N

Recognized patterns

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

Highlighted: 1 pattern Benzene Clear highlight

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×2 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine Sulfonamide

Ring system

Benzene Pyrimidine Thiophene Pipecolinyl ring

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.824519	-
DOCK_BASE_INTER_RANK	-0.835412	-
DOCK_BASE_INTER_RANK	-0.715958	-
DOCK_BASE_INTER_RANK	-0.857198	-
DOCK_BASE_INTER_RANK	-0.674504	-
DOCK_BASE_INTER_RANK	-0.976122	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	13.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	17.000000	-
DOCK_CONTACT_COUNT	16.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T14	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T22	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	14	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	20	-
DOCK_EXPERIMENT_ID	22	-
DOCK_FINAL_RANK	0.803308	-
DOCK_FINAL_RANK	1.107361	-
DOCK_FINAL_RANK	3.931942	-
DOCK_FINAL_RANK	2.663921	-
DOCK_FINAL_RANK	2.344385	-
DOCK_FINAL_RANK	4.825987	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOMETRY_ALERT	warning	-
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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA10	1	-
DOCK_IFP::A:ALA24	1	-
DOCK_IFP::A:ALA363	1	-
DOCK_IFP::A:ALA40	1	-
DOCK_IFP::A:ARG228	1	-
DOCK_IFP::A:ARG242	1	-
DOCK_IFP::A:ARG29	1	-
DOCK_IFP::A:ARG337	1	-
DOCK_IFP::A:ARG361	1	-
DOCK_IFP::A:ARG50	1	-
DOCK_IFP::A:ASN126	1	-
DOCK_IFP::A:ASN41	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP129	1	-
DOCK_IFP::A:ASP243	1	-
DOCK_IFP::A:ASP385	1	-
DOCK_IFP::A:ASP47	1	-
DOCK_IFP::A:ASP68	1	-
DOCK_IFP::A:CYS375	1	-
DOCK_IFP::A:CYS469	1	-
DOCK_IFP::A:GLN42	1	-
DOCK_IFP::A:GLU384	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU73	1	-
DOCK_IFP::A:GLY196	1	-
DOCK_IFP::A:GLY197	1	-
DOCK_IFP::A:GLY229	1	-
DOCK_IFP::A:GLY23	1	-
DOCK_IFP::A:GLY240	1	-
DOCK_IFP::A:GLY25	1	-
DOCK_IFP::A:GLY376	1	-
DOCK_IFP::A:GLY459	1	-
DOCK_IFP::A:GLY71	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:ILE226	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU130	1	-
DOCK_IFP::A:LEU225	1	-
DOCK_IFP::A:LEU227	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU339	1	-
DOCK_IFP::A:LEU39	1	-
DOCK_IFP::A:LYS127	1	-
DOCK_IFP::A:LYS159	1	-
DOCK_IFP::A:LYS26	1	-
DOCK_IFP::A:LYS51	1	-
DOCK_IFP::A:MET386	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE38	1	-
DOCK_IFP::A:PHE383	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER157	1	-
DOCK_IFP::A:SER22	1	-
DOCK_IFP::A:SER27	1	-
DOCK_IFP::A:SER28	1	-
DOCK_IFP::A:SER282	1	-
DOCK_IFP::A:SER364	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR241	1	-
DOCK_IFP::A:THR360	1	-
DOCK_IFP::A:THR374	1	-
DOCK_IFP::A:THR44	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:THR69	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:TYR221	1	-
DOCK_IFP::A:TYR455	1	-
DOCK_IFP::A:VAL116	1	-
DOCK_IFP::A:VAL335	1	-
DOCK_IFP::A:VAL336	1	-
DOCK_IFP::A:VAL362	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG48	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PRO50	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TRP47	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	1	-
DOCK_IFP::B:VAL49	1	-
DOCK_IFP::B:VAL87	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_IMPORT_SCOPE	best_by_name	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.679560	-
DOCK_MAX_CLASH_OVERLAP	0.679520	-
DOCK_MAX_CLASH_OVERLAP	0.679530	-
DOCK_MAX_CLASH_OVERLAP	0.679498	-
DOCK_MAX_CLASH_OVERLAP	0.679558	-
DOCK_MAX_CLASH_OVERLAP	0.679623	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.766482	-
DOCK_PRE_RANK	1.069170	-
DOCK_PRE_RANK	3.880953	-
DOCK_PRE_RANK	2.623329	-
DOCK_PRE_RANK	2.302981	-
DOCK_PRE_RANK	4.788869	-
DOCK_PRIMARY_POSE_ID	1195	-
DOCK_PRIMARY_POSE_ID	5898	-
DOCK_PRIMARY_POSE_ID	9288	-
DOCK_PRIMARY_POSE_ID	11361	-
DOCK_PRIMARY_POSE_ID	13365	-
DOCK_PRIMARY_POSE_ID	14718	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_REPORT_ID	selection_import_t14	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_REPORT_ID	selection_import_t22	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87	-
DOCK_RESIDUE_CONTACTS	A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:GLY240;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336	-
DOCK_RESIDUE_CONTACTS	A:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:HIS359;A:ILE226;A:LEU225;A:LEU227;A:LEU332;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362	-
DOCK_RESIDUE_CONTACTS	A:CYS469;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:PHE396;A:SER394;A:SER395;A:SER470;A:TYR455	-
DOCK_RESIDUE_CONTACTS	A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:ASP68;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCAFFOLD	O=C(NCc1ccccc1)C1CCN(c2ncnc3sccc23)CC1	-
DOCK_SCORE	-27.514000	-
DOCK_SCORE	-27.708600	-
DOCK_SCORE	-22.623000	-
DOCK_SCORE	-27.575100	-
DOCK_SCORE	-21.946800	-
DOCK_SCORE	-30.180600	-
DOCK_SCORE_INTER	-25.560100	-
DOCK_SCORE_INTER	-25.897800	-
DOCK_SCORE_INTER	-22.194700	-
DOCK_SCORE_INTER	-26.573100	-
DOCK_SCORE_INTER	-20.909600	-
DOCK_SCORE_INTER	-30.259800	-
DOCK_SCORE_INTER_KCAL	-6.104928	-
DOCK_SCORE_INTER_KCAL	-6.185586	-
DOCK_SCORE_INTER_KCAL	-5.301115	-
DOCK_SCORE_INTER_KCAL	-6.346879	-
DOCK_SCORE_INTER_KCAL	-4.994174	-
DOCK_SCORE_INTER_KCAL	-7.227432	-
DOCK_SCORE_INTER_NORM	-0.824519	-
DOCK_SCORE_INTER_NORM	-0.835412	-
DOCK_SCORE_INTER_NORM	-0.715958	-
DOCK_SCORE_INTER_NORM	-0.857198	-
DOCK_SCORE_INTER_NORM	-0.674504	-
DOCK_SCORE_INTER_NORM	-0.976122	-
DOCK_SCORE_INTRA	-1.953870	-
DOCK_SCORE_INTRA	-1.810860	-
DOCK_SCORE_INTRA	-0.601696	-
DOCK_SCORE_INTRA	-1.001910	-
DOCK_SCORE_INTRA	-1.037160	-
DOCK_SCORE_INTRA	0.079201	-
DOCK_SCORE_INTRA_KCAL	-0.466674	-
DOCK_SCORE_INTRA_KCAL	-0.432517	-
DOCK_SCORE_INTRA_KCAL	-0.143713	-
DOCK_SCORE_INTRA_KCAL	-0.239302	-
DOCK_SCORE_INTRA_KCAL	-0.247722	-
DOCK_SCORE_INTRA_KCAL	0.018917	-
DOCK_SCORE_INTRA_NORM	-0.063028	-
DOCK_SCORE_INTRA_NORM	-0.058415	-
DOCK_SCORE_INTRA_NORM	-0.019409	-
DOCK_SCORE_INTRA_NORM	-0.032320	-
DOCK_SCORE_INTRA_NORM	-0.033457	-
DOCK_SCORE_INTRA_NORM	0.002555	-
DOCK_SCORE_KCAL	-6.571609	-
DOCK_SCORE_KCAL	-6.618088	-
DOCK_SCORE_KCAL	-5.403413	-
DOCK_SCORE_KCAL	-6.586202	-
DOCK_SCORE_KCAL	-5.241905	-
DOCK_SCORE_KCAL	-7.208516	-
DOCK_SCORE_NORM	-0.887548	-
DOCK_SCORE_NORM	-0.893826	-
DOCK_SCORE_NORM	-0.729773	-
DOCK_SCORE_NORM	-0.889518	-
DOCK_SCORE_NORM	-0.707961	-
DOCK_SCORE_NORM	-0.973567	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.173439	-
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	0.005595	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	T02_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T14_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T22_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_FORMULA	C21H25N5O3S2	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBA	7.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
DOCK_SOURCE_HBD	2.000000	-
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_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_HEAVY_ATOMS	31.000000	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_LOGP	2.488340	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_MW	459.597000	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_NAME	Z79567126	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_RINGS	4.000000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_SOURCE_TPSA	118.280000	-
DOCK_STRAIN_DELTA	27.777542	-
DOCK_STRAIN_DELTA	28.563070	-
DOCK_STRAIN_DELTA	35.256986	-
DOCK_STRAIN_DELTA	29.905095	-
DOCK_STRAIN_DELTA	30.348070	-
DOCK_STRAIN_DELTA	27.947417	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T02	-
DOCK_TARGET	T09	-
DOCK_TARGET	T14	-
DOCK_TARGET	T17	-
DOCK_TARGET	T20	-
DOCK_TARGET	T22	-
EXACT_MASS	459.1398816600001	Da
FORMULA	C21H25N5O3S2	-
HBA	7	-
HBD	2	-
LOGP	2.488340000000001	-
MOL_WEIGHT	459.5970000000002	g/mol
QED_SCORE	0.6051462188273271	-
ROTATABLE_BONDS	5	-
TPSA	118.27999999999999	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
T22	T22	selection_import_t22	1	4.82598670924582	-30.1806	-	-	-	Best 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
480	4.82598670924582	-0.976122	-30.1806	9	23	-	-	-	-	-	-	no	geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 27.9	Open pose

Loading PharmaFP-250 analysis…

Loading drug matches…

Structural Profile Fingerprint

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

Loading…

ADMET Profile

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

Loading…

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.

Loading…

Edit compound

Z79567126

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