Compound detail

SMILES: Cc1ccc(C[NH2+]CC(c2c[nH]c3cc(Br)ccc23)c2c[nH]c3cc(Br)ccc23)cc1

Formula: C26H24Br2N3+ | MW: 538.3070000000001

LogP: 6.378120000000004 | TPSA: 48.19

HBA/HBD: -/3 | RotB: 6

InChIKey: ORUQUMDXLNLUPN-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×3 Gatekeeper aromatic ×3

Functional group

Bromine ×2

Ring system

Benzene ×3 Indole ×2 Pyrrole ×2 Isoindole ×2

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.904768	-
DOCK_BASE_INTER_RANK	-0.743977	-
DOCK_BASE_INTER_RANK	-1.041170	-
DOCK_BASE_INTER_RANK	-0.901066	-
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	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	12.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	20.000000	-
DOCK_CONTACT_COUNT	13.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_EXPERIMENT	T08	-
DOCK_EXPERIMENT	T16	-
DOCK_EXPERIMENT	T09	-
DOCK_EXPERIMENT	T17	-
DOCK_EXPERIMENT_ID	9	-
DOCK_EXPERIMENT_ID	8	-
DOCK_EXPERIMENT_ID	17	-
DOCK_EXPERIMENT_ID	16	-
DOCK_FINAL_RANK	2.443610	-
DOCK_FINAL_RANK	0.212880	-
DOCK_FINAL_RANK	1.829107	-
DOCK_FINAL_RANK	2.746964	-
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:ALA209	1	-
DOCK_IFP::A:ALA284	1	-
DOCK_IFP::A:ALA365	1	-
DOCK_IFP::A:ALA77	1	-
DOCK_IFP::A:ALA90	1	-
DOCK_IFP::A:ARG14	1	-
DOCK_IFP::A:ARG287	1	-
DOCK_IFP::A:ARG331	1	-
DOCK_IFP::A:ARG74	1	-
DOCK_IFP::A:ASN175	1	-
DOCK_IFP::A:ASP161	1	-
DOCK_IFP::A:CYS168	1	-
DOCK_IFP::A:GLY205	1	-
DOCK_IFP::A:GLY286	1	-
DOCK_IFP::A:GLY85	1	-
DOCK_IFP::A:HIS359	1	-
DOCK_IFP::A:ILE199	1	-
DOCK_IFP::A:LEU208	1	-
DOCK_IFP::A:LEU209	1	-
DOCK_IFP::A:LEU263	1	-
DOCK_IFP::A:LEU332	1	-
DOCK_IFP::A:LEU334	1	-
DOCK_IFP::A:LEU73	1	-
DOCK_IFP::A:LYS211	1	-
DOCK_IFP::A:LYS89	1	-
DOCK_IFP::A:MET163	1	-
DOCK_IFP::A:MET213	1	-
DOCK_IFP::A:MET333	1	-
DOCK_IFP::A:MET70	1	-
DOCK_IFP::A:NAP301	1	-
DOCK_IFP::A:NDP301	1	-
DOCK_IFP::A:PHE171	1	-
DOCK_IFP::A:PHE198	1	-
DOCK_IFP::A:PHE230	1	-
DOCK_IFP::A:PHE83	1	-
DOCK_IFP::A:PHE97	1	-
DOCK_IFP::A:PRO167	1	-
DOCK_IFP::A:PRO210	1	-
DOCK_IFP::A:PRO212	1	-
DOCK_IFP::A:PRO213	1	-
DOCK_IFP::A:SER86	1	-
DOCK_IFP::A:TRP221	1	-
DOCK_IFP::A:TYR174	1	-
DOCK_IFP::A:TYR210	1	-
DOCK_IFP::A:VAL164	1	-
DOCK_IFP::A:VAL206	1	-
DOCK_IFP::A:VAL211	1	-
DOCK_IFP::A:VAL366	1	-
DOCK_IFP::A:VAL88	1	-
DOCK_IFP::B:ALA32	1	-
DOCK_IFP::B:ARG97	1	-
DOCK_IFP::B:ASP52	1	-
DOCK_IFP::B:GLY157	1	-
DOCK_IFP::B:ILE45	1	-
DOCK_IFP::B:LEU94	1	-
DOCK_IFP::B:LYS57	1	-
DOCK_IFP::B:MET53	1	-
DOCK_IFP::B:PHE56	1	-
DOCK_IFP::B:PHE91	1	-
DOCK_IFP::B:SER44	1	-
DOCK_IFP::B:SER86	1	-
DOCK_IFP::B:THR180	1	-
DOCK_IFP::B:THR83	1	-
DOCK_IFP::B:TYR162	1	-
DOCK_IFP::B:VAL156	1	-
DOCK_IFP::B:VAL30	1	-
DOCK_IFP::B:VAL31	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_MAX_CLASH_OVERLAP	0.636373	-
DOCK_MAX_CLASH_OVERLAP	0.636358	-
DOCK_MAX_CLASH_OVERLAP	0.636427	-
DOCK_MAX_CLASH_OVERLAP	0.682749	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_POSE_COUNT	1	-
DOCK_PRE_RANK	0.197463	-
DOCK_PRE_RANK	1.805669	-
DOCK_PRE_RANK	2.732953	-
DOCK_PRE_RANK	2.426953	-
DOCK_PRIMARY_POSE_ID	5408	-
DOCK_PRIMARY_POSE_ID	10830	-
DOCK_PRIMARY_POSE_ID	11516	-
DOCK_PRIMARY_POSE_ID	6083	-
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_t08	-
DOCK_REPORT_ID	selection_import_t17	-
DOCK_REPORT_ID	selection_import_t09	-
DOCK_RESIDUE_CONTACTS	A:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ALA284;A:ALA365;A:ARG287;A:ARG331;A:GLY286;A:HIS359;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:VAL366	-
DOCK_RESIDUE_CONTACTS	A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;A:VAL211	-
DOCK_RESIDUE_CONTACTS	A:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87	-
DOCK_SCAFFOLD	c1ccc(C[NH2+]CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(C[NH2+]CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(C[NH2+]CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	-
DOCK_SCAFFOLD	c1ccc(C[NH2+]CC(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1	-
DOCK_SCORE	-20.181500	-
DOCK_SCORE	-22.606200	-
DOCK_SCORE	-31.631600	-
DOCK_SCORE	-22.652700	-
DOCK_SCORE_INTER	-32.276300	-
DOCK_SCORE_INTER	-23.063300	-
DOCK_SCORE_INTER	-28.047800	-
DOCK_SCORE_INTER	-27.933100	-
DOCK_SCORE_INTER_KCAL	-5.508577	-
DOCK_SCORE_INTER_KCAL	-7.709065	-
DOCK_SCORE_INTER_KCAL	-6.671709	-
DOCK_SCORE_INTER_KCAL	-6.699105	-
DOCK_SCORE_INTER_NORM	-1.041170	-
DOCK_SCORE_INTER_NORM	-0.901066	-
DOCK_SCORE_INTER_NORM	-0.743977	-
DOCK_SCORE_INTER_NORM	-0.904768	-
DOCK_SCORE_INTRA	5.326810	-
DOCK_SCORE_INTRA	0.644668	-
DOCK_SCORE_INTRA	5.395070	-
DOCK_SCORE_INTRA	2.881770	-
DOCK_SCORE_INTRA_KCAL	0.688299	-
DOCK_SCORE_INTRA_KCAL	0.153976	-
DOCK_SCORE_INTRA_KCAL	1.288591	-
DOCK_SCORE_INTRA_KCAL	1.272287	-
DOCK_SCORE_INTRA_NORM	0.092960	-
DOCK_SCORE_INTRA_NORM	0.020796	-
DOCK_SCORE_INTRA_NORM	0.171833	-
DOCK_SCORE_INTRA_NORM	0.174035	-
DOCK_SCORE_KCAL	-5.399400	-
DOCK_SCORE_KCAL	-5.410507	-
DOCK_SCORE_KCAL	-4.820271	-
DOCK_SCORE_KCAL	-7.555081	-
DOCK_SCORE_NORM	-1.020370	-
DOCK_SCORE_NORM	-0.729234	-
DOCK_SCORE_NORM	-0.651017	-
DOCK_SCORE_NORM	-0.730733	-
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	T17_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T09_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T16_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FILE	T08_top5_kcal_zscore_compound_names.sdf	-
DOCK_SOURCE_FORMULA	C26H24Br2N3+	-
DOCK_SOURCE_FORMULA	C26H24Br2N3+	-
DOCK_SOURCE_FORMULA	C26H24Br2N3+	-
DOCK_SOURCE_FORMULA	C26H24Br2N3+	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
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	6.378120	-
DOCK_SOURCE_LOGP	6.378120	-
DOCK_SOURCE_LOGP	6.378120	-
DOCK_SOURCE_LOGP	6.378120	-
DOCK_SOURCE_MW	538.307000	-
DOCK_SOURCE_MW	538.307000	-
DOCK_SOURCE_MW	538.307000	-
DOCK_SOURCE_MW	538.307000	-
DOCK_SOURCE_NAME	OHD_ACDS_36	-
DOCK_SOURCE_NAME	OHD_ACDS_36	-
DOCK_SOURCE_NAME	OHD_ACDS_36	-
DOCK_SOURCE_NAME	OHD_ACDS_36	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_RINGS	5.000000	-
DOCK_SOURCE_TPSA	48.190000	-
DOCK_SOURCE_TPSA	48.190000	-
DOCK_SOURCE_TPSA	48.190000	-
DOCK_SOURCE_TPSA	48.190000	-
DOCK_STRAIN_DELTA	11.437359	-
DOCK_STRAIN_DELTA	18.817498	-
DOCK_STRAIN_DELTA	9.836759	-
DOCK_STRAIN_DELTA	12.751622	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	1	-
DOCK_TARGET	T08	-
DOCK_TARGET	T16	-
DOCK_TARGET	T09	-
DOCK_TARGET	T17	-
EXACT_MASS	536.03314838809	Da
FORMULA	C26H24Br2N3+	-
HBA	0	-
HBD	3	-
LOGP	6.378120000000004	-
MOL_WEIGHT	538.3070000000001	g/mol
QED_SCORE	0.2249921613628873	-
ROTATABLE_BONDS	6	-
TPSA	48.19	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
T08	T08	selection_import_t08	1 native pose available	0.21288028751871968	-31.6316	14	0.74	-	Best pose
T16	T16	selection_import_t16	1 native pose available	1.829106599470338	-22.6062	11	0.92	-	Best pose
T17	T17	selection_import_t17	1 native pose available	2.4436102006853537	-20.1815	8	0.67	-	Best pose
T09	T09	selection_import_t09	1 native pose available	2.7469642685769946	-22.6527	19	0.90	-	Best 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
667	0.21288028751871968	-1.04117	-31.6316	2	20	14	0.74	0.00	0.20	0.20	-	no	geometry warning; 10 clashes; 1 protein contact clash; 1 cofactor-context clash	Open pose

T16 — T16 1 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
665	1.829106599470338	-0.901066	-22.6062	4	15	11	0.92	-	-	-	-	no	geometry warning; 12 clashes; 8 protein contact clashes	Open pose

T17 — T17 1 poses · report selection_import_t17

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
673	2.4436102006853537	-0.743977	-20.1815	4	13	8	0.67	0.00	0.00	1.00	-	no	geometry warning; 11 clashes; 1 protein clash	Open pose

T09 — T09 1 poses · report selection_import_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
665	2.7469642685769946	-0.904768	-22.6527	2	20	19	0.90	0.14	0.17	0.17	-	no	geometry warning; 9 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

OHD_ACDS_36

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