Compound detail

SMILES: COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c2n1

Formula: C29H34ClN5O2+2 | MW: 520.0770000000003

LogP: 3.2516000000000007 | TPSA: 76.15

HBA/HBD: 5/4 | RotB: 7

InChIKey: DJUFPMUQJKWIJB-UHFFFAOYSA-P

Recognized patterns

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

Highlighted: 1 pattern Ionizable base Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Phenol Chlorine Aryl ether Ether

Ring system

Benzene ×2 Pyridine ×2 Quinoline Pyrrolidine ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.660608	-
DOCK_BASE_INTER_RANK	-0.550079	-
DOCK_BASE_INTER_RANK	-0.697691	-
DOCK_BASE_INTER_RANK	-0.689588	-
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	15.000000	-
DOCK_CLASH_COUNT	16.000000	-
DOCK_CLASH_COUNT	15.000000	-
DOCK_CLASH_COUNT	14.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_CONTACT_COUNT	21.000000	-
DOCK_CONTACT_COUNT	10.000000	-
DOCK_CONTACT_COUNT	11.000000	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T02	-
DOCK_EXPERIMENT	T18	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	15	-
DOCK_EXPERIMENT_ID	2	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	20	-
DOCK_FINAL_RANK	3.804745	-
DOCK_FINAL_RANK	1.182010	-
DOCK_FINAL_RANK	1.556078	-
DOCK_FINAL_RANK	4.132078	-
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:ARG29	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN65	1	-
DOCK_IFP::A:ASP116	1	-
DOCK_IFP::A:ASP22	1	-
DOCK_IFP::A:GLU18	1	-
DOCK_IFP::A:GLU31	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLY112	1	-
DOCK_IFP::A:GLY21	1	-
DOCK_IFP::A:ILE106	1	-
DOCK_IFP::A:ILE61	1	-
DOCK_IFP::A:ILE8	1	-
DOCK_IFP::A:LEU17	1	-
DOCK_IFP::A:LEU23	1	-
DOCK_IFP::A:LEU28	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU68	1	-
DOCK_IFP::A:MET113	1	-
DOCK_IFP::A:NAP201	1	-
DOCK_IFP::A:PHE32	1	-
DOCK_IFP::A:PHE35	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO27	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO62	1	-
DOCK_IFP::A:SER109	1	-
DOCK_IFP::A:SER14	1	-
DOCK_IFP::A:SER394	1	-
DOCK_IFP::A:SER395	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER60	1	-
DOCK_IFP::A:THR137	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR57	1	-
DOCK_IFP::A:TRP21	1	-
DOCK_IFP::A:TYR110	1	-
DOCK_IFP::A:TYR122	1	-
DOCK_IFP::A:VAL9	1	-
DOCK_IFP::B:ALA209	1	-
DOCK_IFP::B:ALA67	1	-
DOCK_IFP::B:ALA90	1	-
DOCK_IFP::B:ARG74	1	-
DOCK_IFP::B:ASN208	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY66	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:LEU73	1	-
DOCK_IFP::B:LYS211	1	-
DOCK_IFP::B:LYS89	1	-
DOCK_IFP::B:MET70	1	-
DOCK_IFP::B:PHE83	1	-
DOCK_IFP::B:PRO212	1	-
DOCK_IFP::B:PRO213	1	-
DOCK_IFP::B:TYR210	1	-
DOCK_IFP::B:TYR69	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_MAX_CLASH_OVERLAP	0.633103	-
DOCK_MAX_CLASH_OVERLAP	0.647568	-
DOCK_MAX_CLASH_OVERLAP	0.632489	-
DOCK_MAX_CLASH_OVERLAP	0.632574	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	3.749342	-
DOCK_PRE_RANK	4.087983	-
DOCK_PRE_RANK	1.141562	-
DOCK_PRE_RANK	1.499361	-
DOCK_PRIMARY_POSE_ID	716	-
DOCK_PRIMARY_POSE_ID	9518	-
DOCK_PRIMARY_POSE_ID	11559	-
DOCK_PRIMARY_POSE_ID	12925	-
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_t15	-
DOCK_REPORT_ID	selection_import_t02	-
DOCK_REPORT_ID	selection_import_t18	-
DOCK_REPORT_ID	selection_import_t20	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL9	-
DOCK_RESIDUE_CONTACTS	A:ASP116;A:GLU18;A:GLY112;A:ILE106;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88	-
DOCK_SCAFFOLD	c1ccc2c(Nc3cc(C[NH+]4CCCC4)cc(C[NH+]4CCCC4)c3)c3ncccc3nc2c1	-
DOCK_SCAFFOLD	c1ccc2c(Nc3cc(C[NH+]4CCCC4)cc(C[NH+]4CCCC4)c3)c3ncccc3nc2c1	-
DOCK_SCAFFOLD	c1ccc2c(Nc3cc(C[NH+]4CCCC4)cc(C[NH+]4CCCC4)c3)c3ncccc3nc2c1	-
DOCK_SCAFFOLD	c1ccc2c(Nc3cc(C[NH+]4CCCC4)cc(C[NH+]4CCCC4)c3)c3ncccc3nc2c1	-
DOCK_SCORE	-18.551600	-
DOCK_SCORE	-20.937400	-
DOCK_SCORE	-25.218400	-
DOCK_SCORE	-14.539300	-
DOCK_SCORE_INTER	-24.442500	-
DOCK_SCORE_INTER	-20.352900	-
DOCK_SCORE_INTER	-25.514700	-
DOCK_SCORE_INTER	-25.814600	-
DOCK_SCORE_INTER_KCAL	-6.165714	-
DOCK_SCORE_INTER_KCAL	-6.094084	-
DOCK_SCORE_INTER_KCAL	-5.837993	-
DOCK_SCORE_INTER_KCAL	-4.861209	-
DOCK_SCORE_INTER_NORM	-0.660608	-
DOCK_SCORE_INTER_NORM	-0.689588	-
DOCK_SCORE_INTER_NORM	-0.697691	-
DOCK_SCORE_INTER_NORM	-0.550079	-
DOCK_SCORE_INTRA	3.505060	-
DOCK_SCORE_INTRA	5.813630	-
DOCK_SCORE_INTRA	0.296359	-
DOCK_SCORE_INTRA	7.262960	-
DOCK_SCORE_INTRA_KCAL	1.388562	-
DOCK_SCORE_INTRA_KCAL	0.070784	-
DOCK_SCORE_INTRA_KCAL	1.734729	-
DOCK_SCORE_INTRA_KCAL	0.837170	-
DOCK_SCORE_INTRA_NORM	0.094731	-
DOCK_SCORE_INTRA_NORM	0.157125	-
DOCK_SCORE_INTRA_NORM	0.196296	-
DOCK_SCORE_INTRA_NORM	0.008010	-
DOCK_SCORE_KCAL	-4.430975	-
DOCK_SCORE_KCAL	-6.023314	-
DOCK_SCORE_KCAL	-5.000814	-
DOCK_SCORE_KCAL	-3.472654	-
DOCK_SCORE_NORM	-0.565877	-
DOCK_SCORE_NORM	-0.501395	-
DOCK_SCORE_NORM	-0.392954	-
DOCK_SCORE_NORM	-0.681578	-
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	T18_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T15_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T20_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C29H34ClN5O2+2	-
DOCK_SOURCE_FORMULA	C29H34ClN5O2+2	-
DOCK_SOURCE_FORMULA	C29H34ClN5O2+2	-
DOCK_SOURCE_FORMULA	C29H34ClN5O2+2	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBA	5.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HBD	4.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_HEAVY_ATOMS	37.000000	-
DOCK_SOURCE_LOGP	3.251600	-
DOCK_SOURCE_LOGP	3.251600	-
DOCK_SOURCE_LOGP	3.251600	-
DOCK_SOURCE_LOGP	3.251600	-
DOCK_SOURCE_MW	520.077000	-
DOCK_SOURCE_MW	520.077000	-
DOCK_SOURCE_MW	520.077000	-
DOCK_SOURCE_MW	520.077000	-
DOCK_SOURCE_NAME	OHD_Babesia_34	-
DOCK_SOURCE_NAME	OHD_Babesia_34	-
DOCK_SOURCE_NAME	OHD_Babesia_34	-
DOCK_SOURCE_NAME	OHD_Babesia_34	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	76.150000	-
DOCK_SOURCE_TPSA	76.150000	-
DOCK_SOURCE_TPSA	76.150000	-
DOCK_SOURCE_TPSA	76.150000	-
DOCK_STRAIN_DELTA	37.358094	-
DOCK_STRAIN_DELTA	29.825762	-
DOCK_STRAIN_DELTA	37.967964	-
DOCK_STRAIN_DELTA	31.783315	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T18	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
DOCK_TARGET	T02	-
EXACT_MASS	519.23900584818	Da
FORMULA	C29H34ClN5O2+2	-
HBA	5	-
HBD	4	-
LOGP	3.2516000000000007	-
MOL_WEIGHT	520.0770000000003	g/mol
QED_SCORE	0.22269034962887993	-
ROTATABLE_BONDS	7	-
TPSA	76.15	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
T02	T02	selection_import_t02	1 native pose available	1.182010137534338	-25.2184	18	0.86	-	Best pose
T15	T15	selection_import_t15	1 native pose available	1.556077942818333	-18.5516	13	1.00	-	Best pose
T18	T18	selection_import_t18	1 native pose available	3.8047452205929675	-20.9374	9	0.69	-	Best pose
T20	T20	selection_import_t20	1 native pose available	4.1320782012718285	-14.5393	7	0.88	-	Best 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
38	1.182010137534338	-0.689588	-25.2184	2	21	18	0.86	0.00	0.00	0.00	-	no	geometry warning; 15 clashes; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 29.8	Open pose

T15 — T15 1 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
32	1.556077942818333	-0.697691	-18.5516	3	19	13	1.00	-	-	-	-	no	geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 38.0	Open pose

T18 — T18 1 poses · report selection_import_t18

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
38	3.8047452205929675	-0.660608	-20.9374	5	10	9	0.69	-	-	-	-	no	geometry warning; 16 clashes; 2 protein clashes; high strain Δ 37.4	Open pose

T20 — T20 1 poses · report selection_import_t20

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
46	4.1320782012718285	-0.550079	-14.5393	3	11	7	0.88	0.50	1.00	1.00	-	no	geometry warning; 15 clashes; 2 protein clashes; high strain Δ 31.8	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

OHD_Babesia_34

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