Compound detail

SMILES: O=C1C[C@]2([NH+]3CCCCC3)C[C@H](c3ccccc3)[C@H](N1)[C@@H](c1ccccc1)C2

Formula: C25H31N2O+ | MW: 375.5360000000001

LogP: 3.0439000000000016 | TPSA: 33.54

HBA/HBD: 1/2 | RotB: 3

InChIKey: JANYVRGTCTXBAJ-WMMXXEOUSA-O

Recognized patterns

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

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine Lactam

Ring system

Benzene ×2 Piperidine Cyclohexane Pipecolinyl ring Azepane ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.853348	-
DOCK_BASE_INTER_RANK	-0.891847	-
DOCK_BASE_INTER_RANK	-0.855462	-
DOCK_BASE_INTER_RANK	-0.888914	-
DOCK_BASE_INTER_RANK	-0.853238	-
DOCK_BASE_INTER_RANK	-0.889573	-
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	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_CONTACT_COUNT	14.000000	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	16	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	2.978371	-
DOCK_FINAL_RANK	3.314985	-
DOCK_FINAL_RANK	3.291485	-
DOCK_FINAL_RANK	3.119262	-
DOCK_FINAL_RANK	3.303573	-
DOCK_FINAL_RANK	3.130133	-
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:ALA209	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA209	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY214	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO187	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO187	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	1	-
DOCK_IFP::B:VAL88	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	0.621854	-
DOCK_MAX_CLASH_OVERLAP	0.621916	-
DOCK_MAX_CLASH_OVERLAP	0.621817	-
DOCK_MAX_CLASH_OVERLAP	0.621890	-
DOCK_MAX_CLASH_OVERLAP	0.621878	-
DOCK_MAX_CLASH_OVERLAP	0.621916	-
DOCK_POSE_COUNT	3	-
DOCK_POSE_COUNT	3	-
DOCK_PRE_RANK	3.113579	-
DOCK_PRE_RANK	3.298279	-
DOCK_PRE_RANK	2.961898	-
DOCK_PRE_RANK	3.286886	-
DOCK_PRE_RANK	3.274759	-
DOCK_PRE_RANK	3.102611	-
DOCK_PRIMARY_POSE_ID	9764	-
DOCK_PRIMARY_POSE_ID	10383	-
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_t16	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_REPORT_ID	selection_import_t15	-
DOCK_REPORT_ID	selection_import_t16	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:GLY214;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:GLY214;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:GLY214;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:GLY214;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:GLY214;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA90;A:GLY214;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCAFFOLD	O=C1CC2([NH+]3CCCCC3)CC(c3ccccc3)C(N1)C(c1ccccc1)C2	-
DOCK_SCORE	-23.914800	-
DOCK_SCORE	-22.765600	-
DOCK_SCORE	-23.722500	-
DOCK_SCORE	-22.770500	-
DOCK_SCORE	-22.723500	-
DOCK_SCORE	-23.955500	-
DOCK_SCORE_INTER	-23.952900	-
DOCK_SCORE_INTER	-23.890700	-
DOCK_SCORE_INTER	-24.889600	-
DOCK_SCORE_INTER	-24.971700	-
DOCK_SCORE_INTER	-24.908000	-
DOCK_SCORE_INTER	-23.893700	-
DOCK_SCORE_INTER_KCAL	-5.706915	-
DOCK_SCORE_INTER_KCAL	-5.949176	-
DOCK_SCORE_INTER_KCAL	-5.706198	-
DOCK_SCORE_INTER_KCAL	-5.944781	-
DOCK_SCORE_INTER_KCAL	-5.721054	-
DOCK_SCORE_INTER_KCAL	-5.964391	-
DOCK_SCORE_INTER_NORM	-0.853238	-
DOCK_SCORE_INTER_NORM	-0.853348	-
DOCK_SCORE_INTER_NORM	-0.891847	-
DOCK_SCORE_INTER_NORM	-0.888914	-
DOCK_SCORE_INTER_NORM	-0.855462	-
DOCK_SCORE_INTER_NORM	-0.889573	-
DOCK_SCORE_INTRA	1.185490	-
DOCK_SCORE_INTRA	0.974761	-
DOCK_SCORE_INTRA	1.170220	-
DOCK_SCORE_INTRA	1.120120	-
DOCK_SCORE_INTRA	1.187330	-
DOCK_SCORE_INTRA	1.016220	-
DOCK_SCORE_INTRA_KCAL	0.232818	-
DOCK_SCORE_INTRA_KCAL	0.267536	-
DOCK_SCORE_INTRA_KCAL	0.279502	-
DOCK_SCORE_INTRA_KCAL	0.242720	-
DOCK_SCORE_INTRA_KCAL	0.283150	-
DOCK_SCORE_INTRA_KCAL	0.283589	-
DOCK_SCORE_INTRA_NORM	0.040004	-
DOCK_SCORE_INTRA_NORM	0.042339	-
DOCK_SCORE_INTRA_NORM	0.034813	-
DOCK_SCORE_INTRA_NORM	0.042405	-
DOCK_SCORE_INTRA_NORM	0.041794	-
DOCK_SCORE_INTRA_NORM	0.036293	-
DOCK_SCORE_KCAL	-5.427417	-
DOCK_SCORE_KCAL	-5.721675	-
DOCK_SCORE_KCAL	-5.438643	-
DOCK_SCORE_KCAL	-5.666024	-
DOCK_SCORE_KCAL	-5.437472	-
DOCK_SCORE_KCAL	-5.711954	-
DOCK_SCORE_NORM	-0.855554	-
DOCK_SCORE_NORM	-0.813234	-
DOCK_SCORE_NORM	-0.811554	-
DOCK_SCORE_NORM	-0.847234	-
DOCK_SCORE_NORM	-0.854101	-
DOCK_SCORE_NORM	-0.813057	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
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_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	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_FORMULA	C25H31N2O+	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
DOCK_SOURCE_HBA	1.000000	-
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	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_LOGP	3.043900	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_MW	375.536000	-
DOCK_SOURCE_NAME	OSA_Lib_291	-
DOCK_SOURCE_NAME	OSA_Lib_174	-
DOCK_SOURCE_NAME	OSA_Lib_174	-
DOCK_SOURCE_NAME	OSA_Lib_291	-
DOCK_SOURCE_NAME	OSA_Lib_121	-
DOCK_SOURCE_NAME	OSA_Lib_121	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_SOURCE_TPSA	33.540000	-
DOCK_STRAIN_DELTA	12.561081	-
DOCK_STRAIN_DELTA	12.782441	-
DOCK_STRAIN_DELTA	12.744950	-
DOCK_STRAIN_DELTA	12.822270	-
DOCK_STRAIN_DELTA	12.801462	-
DOCK_STRAIN_DELTA	12.645357	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
DOCK_TARGET	T16	-
DOCK_TARGET	T15	-
DOCK_TARGET	T15	-
DOCK_TARGET	T16	-
EXACT_MASS	375.24309003209004	Da
FORMULA	C25H31N2O+	-
HBA	1	-
HBD	2	-
LOGP	3.0439000000000016	-
MOL_WEIGHT	375.5360000000001	g/mol
QED_SCORE	0.8494542046497038	-
ROTATABLE_BONDS	3	-
TPSA	33.54	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
T15	T15	selection_import_t15	3 native pose available	2.9783710440739566	-23.9555	9	0.69	-	Best pose
T16	T16	selection_import_t16	3 native pose available	3.2914853128726556	-22.7235	9	0.75	-	Best pose

T15 — T15 3 poses · report selection_import_t15

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
225	2.9783710440739566	-0.891847	-23.9555	2	14	9	0.69	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose
204	3.1192616677003957	-0.889573	-23.7225	2	14	9	0.69	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose
278	3.130132827289786	-0.888914	-23.9148	2	14	9	0.69	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose

T16 — T16 3 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
197	3.2914853128726556	-0.853348	-22.7235	2	14	9	0.75	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose
273	3.303573480016045	-0.855462	-22.7656	2	14	9	0.75	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	Open pose
218	3.3149846895461526	-0.853238	-22.7705	2	14	9	0.75	-	-	-	-	no	geometry warning; 11 clashes; 2 protein clashes	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

OSA_Lib_174

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