FAIRMol

OHD_TC2_13

ID 1314

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (6)
2D structure

SMILES: c1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2

Formula: C40H59N12+5 | MW: 707.9959999999999

LogP: -2.9888000000000066 | TPSA: 153.12

HBA/HBD: 7/6 | RotB: 10

InChIKey: RTOHEVHSFTYVGQ-UHFFFAOYSA-S

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

H-bond acceptor N ×6 H-bond donor ×6 Gatekeeper aromatic Ionizable base β-Turn mimetic P-gp efflux flag ×2

Functional group

Secondary amine Tertiary amine ×2

Ring system

Benzene Pyridine ×4 Quinoline ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.706299-
DOCK_BASE_INTER_RANK-0.584983-
DOCK_BASE_INTER_RANK-0.591624-
DOCK_BASE_INTER_RANK-0.515132-
DOCK_BASE_INTER_RANK-0.457682-
DOCK_BASE_INTER_RANK-0.463821-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.615862-
DOCK_FINAL_RANK1.975831-
DOCK_FINAL_RANK3.442861-
DOCK_FINAL_RANK4.513861-
DOCK_FINAL_RANK4.556756-
DOCK_FINAL_RANK3.862164-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS571-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2161-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS611-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3671-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1331-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEraw_high-
DOCK_MAX_CLASH_OVERLAP0.643385-
DOCK_MAX_CLASH_OVERLAP0.643316-
DOCK_MAX_CLASH_OVERLAP0.643411-
DOCK_MAX_CLASH_OVERLAP0.643353-
DOCK_MAX_CLASH_OVERLAP0.643407-
DOCK_MAX_CLASH_OVERLAP0.655039-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.286213-
DOCK_PRE_RANK1.690444-
DOCK_PRE_RANK3.250286-
DOCK_PRE_RANK4.213968-
DOCK_PRE_RANK4.366023-
DOCK_PRE_RANK3.521358-
DOCK_PRIMARY_POSE_ID1461-
DOCK_PRIMARY_POSE_ID4153-
DOCK_PRIMARY_POSE_ID8923-
DOCK_PRIMARY_POSE_ID10938-
DOCK_PRIMARY_POSE_ID11600-
DOCK_PRIMARY_POSE_ID13635-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLU216;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:THR54;A:TRP47;A:TYR162;A:VAL156;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:LYS114;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:TYR98;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ARG50;A:ASP385;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU372;A:LEU382;A:PRO338;A:PRO340;A:PRO344;A:PRO373;A:SER282;A:THR21;A:THR285;A:TYR370-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG287;A:ARG361;A:CYS375;A:FAD501;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE199;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSA:ASN22;A:CYS52;A:CYS57;A:GLU18;A:ILE106;A:LEU26;A:LYS61;A:MET113;A:PHE367;A:SER109;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:ILE101;A:MET98;A:SER133;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)C[NH2+]CCN(CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCAFFOLDc1cc2nc(c1)CNCC[NH+](CC[NH2+]Cc1ccc3ccc4ccc(C[NH2+]CCN5CC[NH2+]Cc6cccc(n6)C[NH2+]CC5)nc4c3n1)CCNC2-
DOCK_SCORE-36.657600-
DOCK_SCORE-19.702000-
DOCK_SCORE-28.878000-
DOCK_SCORE-17.807100-
DOCK_SCORE-24.633100-
DOCK_SCORE-7.813970-
DOCK_SCORE_INTER-36.727500-
DOCK_SCORE_INTER-30.419100-
DOCK_SCORE_INTER-30.764400-
DOCK_SCORE_INTER-26.786900-
DOCK_SCORE_INTER-23.799500-
DOCK_SCORE_INTER-24.118700-
DOCK_SCORE_INTER_KCAL-8.772216-
DOCK_SCORE_INTER_KCAL-7.265480-
DOCK_SCORE_INTER_KCAL-7.347954-
DOCK_SCORE_INTER_KCAL-6.397944-
DOCK_SCORE_INTER_KCAL-5.684415-
DOCK_SCORE_INTER_KCAL-5.760655-
DOCK_SCORE_INTER_NORM-0.706299-
DOCK_SCORE_INTER_NORM-0.584983-
DOCK_SCORE_INTER_NORM-0.591624-
DOCK_SCORE_INTER_NORM-0.515132-
DOCK_SCORE_INTER_NORM-0.457682-
DOCK_SCORE_INTER_NORM-0.463821-
DOCK_SCORE_INTRA0.069954-
DOCK_SCORE_INTRA10.717100-
DOCK_SCORE_INTRA1.874470-
DOCK_SCORE_INTRA8.979730-
DOCK_SCORE_INTRA-0.834303-
DOCK_SCORE_INTRA16.304700-
DOCK_SCORE_INTRA_KCAL0.016708-
DOCK_SCORE_INTRA_KCAL2.559736-
DOCK_SCORE_INTRA_KCAL0.447710-
DOCK_SCORE_INTRA_KCAL2.144773-
DOCK_SCORE_INTRA_KCAL-0.199270-
DOCK_SCORE_INTRA_KCAL3.894312-
DOCK_SCORE_INTRA_NORM0.001345-
DOCK_SCORE_INTRA_NORM0.206097-
DOCK_SCORE_INTRA_NORM0.036048-
DOCK_SCORE_INTRA_NORM0.172687-
DOCK_SCORE_INTRA_NORM-0.016044-
DOCK_SCORE_INTRA_NORM0.313553-
DOCK_SCORE_KCAL-8.755521-
DOCK_SCORE_KCAL-4.705744-
DOCK_SCORE_KCAL-6.897395-
DOCK_SCORE_KCAL-4.253155-
DOCK_SCORE_KCAL-5.883517-
DOCK_SCORE_KCAL-1.866335-
DOCK_SCORE_NORM-0.704954-
DOCK_SCORE_NORM-0.378885-
DOCK_SCORE_NORM-0.555346-
DOCK_SCORE_NORM-0.342445-
DOCK_SCORE_NORM-0.473714-
DOCK_SCORE_NORM-0.150269-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.011967-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000661-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000230-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000013-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_FORMULAC40H59N12+5-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD7.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_HEAVY_ATOMS52.000000-
DOCK_SOURCE_LOGP-2.988800-
DOCK_SOURCE_LOGP-3.379700-
DOCK_SOURCE_LOGP-2.988800-
DOCK_SOURCE_LOGP-3.379700-
DOCK_SOURCE_LOGP-2.988800-
DOCK_SOURCE_LOGP-3.379700-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_MW707.996000-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_NAMEOHD_TC2_13-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA153.120000-
DOCK_SOURCE_TPSA149.740000-
DOCK_SOURCE_TPSA153.120000-
DOCK_SOURCE_TPSA149.740000-
DOCK_SOURCE_TPSA153.120000-
DOCK_SOURCE_TPSA149.740000-
DOCK_STRAIN_DELTA137.373399-
DOCK_STRAIN_DELTA121.874325-
DOCK_STRAIN_DELTA89.287156-
DOCK_STRAIN_DELTA126.954891-
DOCK_STRAIN_DELTA88.636779-
DOCK_STRAIN_DELTA141.279401-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS707.4958219884501Da
FORMULAC40H59N12+5-
HBA7-
HBD6-
LOGP-2.9888000000000066-
MOL_WEIGHT707.9959999999999g/mol
QED_SCORE0.0669581362289506-
ROTATABLE_BONDS10-
TPSA153.12A^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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 selection_import_t07 1
native pose available
 1.9758313890204 -19.702 16 0.84 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.6158617277746465 -36.6576 14 0.70 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.4428608432428507 -28.878 11 0.73 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.8621640248890254 -7.81397 13 0.93 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.5138613769233595 -17.8071 9 0.75 - Best pose
T18 T18 selection_import_t18 1
native pose available
 4.556755509148755 -24.6331 9 0.69 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
90 1.9758313890204 -0.584983 -19.702 1 21 16 0.84 0.00 0.00 0.00 - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 121.9 Open pose
T03 — T03 1 poses · report selection_import_t03
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
106 2.6158617277746465 -0.706299 -36.6576 6 19 14 0.70 0.14 0.20 0.20 - no geometry warning; 16 clashes; 8 protein contact clashes; 2 cofactor-context clashes; high strain Δ 137.4 Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
115 3.4428608432428507 -0.591624 -28.878 3 22 11 0.73 0.17 0.20 0.20 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 89.3 Open pose
T21 — T21 1 poses · report selection_import_t21
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
77 3.8621640248890254 -0.463821 -7.81397 8 19 13 0.93 0.17 0.11 0.12 - no geometry warning; 21 clashes; 1 protein clash; high raw intra; high strain Δ 141.3 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
95 4.5138613769233595 -0.515132 -17.8071 3 25 9 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 2 protein clashes; high strain Δ 127.0 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
79 4.556755509148755 -0.457682 -24.6331 7 15 9 0.69 - - - - no geometry warning; 17 clashes; 2 protein clashes; high strain Δ 88.6 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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