Compound detail

SMILES: Clc1ccc([C@@H]2C[C@]3([NH+]4CCCC4)CC[NH2+][C@H]2[C@H](c2ccc(Cl)cc2)C3)cc1

Formula: C24H30Cl2N2+2 | MW: 417.4240000000001

LogP: 3.4078000000000035 | TPSA: 21.05

HBA/HBD: -/2 | RotB: 3

InChIKey: PDEIXHJAKUQXOA-ZJZGAYNASA-P

Recognized patterns

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

Highlighted: 1 pattern H-bond donor Clear highlight

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Chlorine ×2

Ring system

Benzene ×2 Pyrrolidine Cyclohexane

3D loads on demand to keep the page fast.

Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.888092	-
DOCK_BASE_INTER_RANK	-0.884943	-
DOCK_BASE_INTER_RANK	-0.890257	-
DOCK_BASE_INTER_RANK	-0.490524	-
DOCK_BASE_INTER_RANK	-0.488128	-
DOCK_BASE_INTER_RANK	-0.488262	-
DOCK_BASE_INTER_RANK	-0.489525	-
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_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	11.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CLASH_COUNT	10.000000	-
DOCK_CLASH_COUNT	9.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	15.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_CONTACT_COUNT	12.000000	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T15	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT	T20	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	13	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	18	-
DOCK_EXPERIMENT_ID	18	-
DOCK_FINAL_RANK	2.483889	-
DOCK_FINAL_RANK	2.549270	-
DOCK_FINAL_RANK	52.859858	-
DOCK_FINAL_RANK	2.820909	-
DOCK_FINAL_RANK	2.850576	-
DOCK_FINAL_RANK	3.031471	-
DOCK_FINAL_RANK	53.101611	-
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_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_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_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:ASN402	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU466	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:GLU467	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:HIS461	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:LEU399	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PHE396	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO398	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:PRO462	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER464	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:SER470	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR397	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR463	1	-
DOCK_IFP::A:THR463	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:ASN91	1	-
DOCK_IFP::B:ASN91	1	-
DOCK_IFP::B:ASN91	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY214	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY215	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	1	-
DOCK_IFP::B:GLY85	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: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:TRP92	1	-
DOCK_IFP::B:TRP92	1	-
DOCK_IFP::B:TRP92	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_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.610322	-
DOCK_MAX_CLASH_OVERLAP	0.610326	-
DOCK_MAX_CLASH_OVERLAP	0.610273	-
DOCK_MAX_CLASH_OVERLAP	0.610313	-
DOCK_MAX_CLASH_OVERLAP	0.610368	-
DOCK_MAX_CLASH_OVERLAP	0.610385	-
DOCK_MAX_CLASH_OVERLAP	0.610332	-
DOCK_POSE_COUNT	6	-
DOCK_POSE_COUNT	10	-
DOCK_PRE_RANK	2.338948	-
DOCK_PRE_RANK	2.365909	-
DOCK_PRE_RANK	2.859858	-
DOCK_PRE_RANK	2.820190	-
DOCK_PRE_RANK	2.850576	-
DOCK_PRE_RANK	3.031471	-
DOCK_PRE_RANK	3.101611	-
DOCK_PRIMARY_POSE_ID	33384	-
DOCK_PRIMARY_POSE_ID	47985	-
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_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T15	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T20	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TRP92;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TRP92;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	B:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:SER86;B:TRP92;B:TYR210;B:VAL88	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_RESIDUE_CONTACTS	A:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER464;A:SER470;A:THR397;A:THR463	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCAFFOLD	c1ccc(C2CC3([NH+]4CCCC4)CC[NH2+]C2C(c2ccccc2)C3)cc1	-
DOCK_SCORE	-22.608500	-
DOCK_SCORE	-22.239100	-
DOCK_SCORE	-22.624700	-
DOCK_SCORE	-13.834800	-
DOCK_SCORE	-13.780900	-
DOCK_SCORE	-13.839000	-
DOCK_SCORE	-13.830800	-
DOCK_SCORE_INTER	-24.866600	-
DOCK_SCORE_INTER	-24.778400	-
DOCK_SCORE_INTER	-24.927200	-
DOCK_SCORE_INTER	-13.734700	-
DOCK_SCORE_INTER	-13.667600	-
DOCK_SCORE_INTER	-13.671300	-
DOCK_SCORE_INTER	-13.706700	-
DOCK_SCORE_INTER_KCAL	-5.939288	-
DOCK_SCORE_INTER_KCAL	-5.918222	-
DOCK_SCORE_INTER_KCAL	-5.953762	-
DOCK_SCORE_INTER_KCAL	-3.280478	-
DOCK_SCORE_INTER_KCAL	-3.264452	-
DOCK_SCORE_INTER_KCAL	-3.265335	-
DOCK_SCORE_INTER_KCAL	-3.273790	-
DOCK_SCORE_INTER_NORM	-0.888092	-
DOCK_SCORE_INTER_NORM	-0.884943	-
DOCK_SCORE_INTER_NORM	-0.890257	-
DOCK_SCORE_INTER_NORM	-0.490524	-
DOCK_SCORE_INTER_NORM	-0.488128	-
DOCK_SCORE_INTER_NORM	-0.488262	-
DOCK_SCORE_INTER_NORM	-0.489525	-
DOCK_SCORE_INTRA	1.503950	-
DOCK_SCORE_INTRA	1.822990	-
DOCK_SCORE_INTRA	1.541990	-
DOCK_SCORE_INTRA	-0.100157	-
DOCK_SCORE_INTRA	-0.113282	-
DOCK_SCORE_INTRA	-0.167662	-
DOCK_SCORE_INTRA	-0.124094	-
DOCK_SCORE_INTRA_KCAL	0.359212	-
DOCK_SCORE_INTRA_KCAL	0.435414	-
DOCK_SCORE_INTRA_KCAL	0.368298	-
DOCK_SCORE_INTRA_KCAL	-0.023922	-
DOCK_SCORE_INTRA_KCAL	-0.027057	-
DOCK_SCORE_INTRA_KCAL	-0.040045	-
DOCK_SCORE_INTRA_KCAL	-0.029639	-
DOCK_SCORE_INTRA_NORM	0.053713	-
DOCK_SCORE_INTRA_NORM	0.065107	-
DOCK_SCORE_INTRA_NORM	0.055071	-
DOCK_SCORE_INTRA_NORM	-0.003577	-
DOCK_SCORE_INTRA_NORM	-0.004046	-
DOCK_SCORE_INTRA_NORM	-0.005988	-
DOCK_SCORE_INTRA_NORM	-0.004432	-
DOCK_SCORE_KCAL	-5.399950	-
DOCK_SCORE_KCAL	-5.311720	-
DOCK_SCORE_KCAL	-5.403819	-
DOCK_SCORE_KCAL	-3.304387	-
DOCK_SCORE_KCAL	-3.291513	-
DOCK_SCORE_KCAL	-3.305390	-
DOCK_SCORE_KCAL	-3.303431	-
DOCK_SCORE_NORM	-0.807448	-
DOCK_SCORE_NORM	-0.794253	-
DOCK_SCORE_NORM	-0.808026	-
DOCK_SCORE_NORM	-0.494101	-
DOCK_SCORE_NORM	-0.492173	-
DOCK_SCORE_NORM	-0.494250	-
DOCK_SCORE_NORM	-0.493957	-
DOCK_SCORE_RESTR	0.754081	-
DOCK_SCORE_RESTR	0.716333	-
DOCK_SCORE_RESTR	0.760478	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR	0.000000	-
DOCK_SCORE_RESTR_NORM	0.026932	-
DOCK_SCORE_RESTR_NORM	0.025583	-
DOCK_SCORE_RESTR_NORM	0.027160	-
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	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_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_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_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T15_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FILE	results_T20_top1000.sdf	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_FORMULA	C24H30Cl2N2+2	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
DOCK_SOURCE_HBA	0.000000	-
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_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_HEAVY_ATOMS	28.000000	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_LOGP	3.407800	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_MW	417.424000	-
DOCK_SOURCE_NAME	OSA_Lib_27	-
DOCK_SOURCE_NAME	OSA_Lib_168	-
DOCK_SOURCE_NAME	OSA_Lib_334	-
DOCK_SOURCE_NAME	OSA_Lib_27	-
DOCK_SOURCE_NAME	OSA_Lib_168	-
DOCK_SOURCE_NAME	OSA_Lib_334	-
DOCK_SOURCE_NAME	OSA_Lib_144	-
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_RINGS	6.000000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_SOURCE_TPSA	21.050000	-
DOCK_STRAIN_DELTA	14.415675	-
DOCK_STRAIN_DELTA	15.056010	-
DOCK_STRAIN_DELTA	14.503699	-
DOCK_STRAIN_DELTA	12.011996	-
DOCK_STRAIN_DELTA	11.964678	-
DOCK_STRAIN_DELTA	11.874835	-
DOCK_STRAIN_DELTA	11.962379	-
DOCK_STRAIN_OK	1	-
DOCK_STRAIN_OK	0	-
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	T15	-
DOCK_TARGET	T15	-
DOCK_TARGET	T20	-
DOCK_TARGET	T20	-
DOCK_TARGET	T20	-
DOCK_TARGET	T20	-
EXACT_MASS	416.17750716017997	Da
FORMULA	C24H30Cl2N2+2	-
HBA	0	-
HBD	2	-
LOGP	3.4078000000000035	-
MOL_WEIGHT	417.4240000000001	g/mol
QED_SCORE	0.7641441313885327	-
ROTATABLE_BONDS	3	-
TPSA	21.05	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

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	dockmulti_91311c650f2e_T15	6 native pose available	2.4838889791876997	-22.6085	8	0.62	-	Best pose
T20	T20	dockmulti_91311c650f2e_T20	10 native pose available	2.8209094002128605	-13.8348	7	0.88	-	Best pose

T15 — T15 6 poses · report dockmulti_91311c650f2e_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
945	2.4838889791876997	-0.888092	-22.6085	2	15	8	0.62	-	-	-	-	no	geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 14.4	Open pose
1543	2.549269937001738	-0.884943	-22.2391	2	15	8	0.62	-	-	-	-	no	geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 15.1	Open pose
1542	52.72509604152164	-0.723002	-20.1937	3	11	8	0.62	-	-	-	-	no	geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 12.8	Open pose
2542	52.859858431052196	-0.890257	-22.6247	2	15	8	0.62	-	-	-	-	no	geometry warning; 11 clashes; 5 protein contact clashes; moderate strain Δ 14.5	Open pose
1541	53.992982136992374	-0.773452	-17.8043	3	14	9	0.69	-	-	-	-	no	geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 15.6	Open pose
1540	54.67934382203318	-0.899613	-23.7738	2	14	8	0.62	-	-	-	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose

T20 — T20 10 poses · report dockmulti_91311c650f2e_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
828	2.8209094002128605	-0.490524	-13.8348	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 4 protein contact clashes; moderate strain Δ 12.0	Open pose
1024	2.8505761370436784	-0.488128	-13.7809	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 4 protein contact clashes	Open pose
1313	3.0314711702612795	-0.488262	-13.839	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 10 clashes; 4 protein contact clashes	Open pose
1020	53.10161112415138	-0.489525	-13.8308	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 5 protein contact clashes	Open pose
1023	53.51604316332957	-0.626348	-17.5304	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.7	Open pose
1019	53.58391299770427	-0.621011	-17.369	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.7	Open pose
1021	53.611354790692374	-0.563459	-14.9515	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.8	Open pose
1017	53.62852122322708	-0.560789	-15.1116	1	12	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 14.5	Open pose
1018	53.67601244074357	-0.484966	-14.0468	1	11	7	0.88	0.00	0.00	0.00	-	no	geometry warning; 9 clashes; 7 protein contact clashes	Open pose
1022	55.21121531532467	-0.495564	-13.7367	1	11	6	0.75	0.50	1.00	1.00	-	yes	excluded; geometry warning; 10 clashes; 1 protein clash	Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.

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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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⚗ AI Structural Analysis

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OSA_Lib_27

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

⚗ AI Structural Analysis