FAIRMol

OHD_Leishmania_216

ID 246

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: [H]/N=C(NCCCCCCNC(=[NH2+])/N=C(/N)Nc1ccc(Cl)cc1)/[NH+]=C(\N)Nc1ccc(Cl)cc1

Formula: C22H32Cl2N10+2 | MW: 507.47400000000016

LogP: 0.016870000000003993 | TPSA: 175.93000000000004

HBA/HBD: 1/9 | RotB: 9

InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Lipinski HMW fragment Clear highlight

Bio motif

H-bond acceptor N H-bond donor ×9 Gatekeeper aromatic ×2 Ionizable base ×8 Metal chelator ×8 Lipinski HMW fragment ×2

Functional group

Primary amine ×2 Secondary amine ×4 Chlorine ×2 Amidine ×4 Guanidine ×2 Imine ×2

Ring system

Benzene ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.658954-
DOCK_BASE_INTER_RANK-0.542019-
DOCK_BASE_INTER_RANK-0.519030-
DOCK_BASE_INTER_RANK-0.556210-
DOCK_BASE_INTER_RANK-0.457122-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.999712-
DOCK_FINAL_RANK5.016140-
DOCK_FINAL_RANK5.501881-
DOCK_FINAL_RANK5.814897-
DOCK_FINAL_RANK7.124255-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG521-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2401-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR2431-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR4081-
DOCK_IFP::B:VAL881-
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_SIDElow-
DOCK_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.613219-
DOCK_MAX_CLASH_OVERLAP0.612866-
DOCK_MAX_CLASH_OVERLAP0.613141-
DOCK_MAX_CLASH_OVERLAP0.613684-
DOCK_MAX_CLASH_OVERLAP0.646780-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK2.897482-
DOCK_PRE_RANK2.928469-
DOCK_PRE_RANK3.251623-
DOCK_PRE_RANK3.893902-
DOCK_PRE_RANK4.786809-
DOCK_PRIMARY_POSE_ID77-
DOCK_PRIMARY_POSE_ID20574-
DOCK_PRIMARY_POSE_ID28095-
DOCK_PRIMARY_POSE_ID30871-
DOCK_PRIMARY_POSE_ID34696-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG52;A:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO70;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ARG337;A:ARG50;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:GLY240;A:LEU25;A:LEU339;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:THR243;B:TYR210;B:TYR408;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TYR210;A:VAL88-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCAFFOLDN=C(NCCCCCCNC(=[NH2+])N=CNc1ccccc1)[NH+]=CNc1ccccc1-
DOCK_SCORE-34.638100-
DOCK_SCORE-25.735900-
DOCK_SCORE-25.376700-
DOCK_SCORE-32.789400-
DOCK_SCORE-33.022200-
DOCK_SCORE_INTER-22.404400-
DOCK_SCORE_INTER-18.428600-
DOCK_SCORE_INTER-17.647000-
DOCK_SCORE_INTER-18.911100-
DOCK_SCORE_INTER-15.542200-
DOCK_SCORE_INTER_KCAL-5.351201-
DOCK_SCORE_INTER_KCAL-4.401597-
DOCK_SCORE_INTER_KCAL-4.214915-
DOCK_SCORE_INTER_KCAL-4.516841-
DOCK_SCORE_INTER_KCAL-3.712192-
DOCK_SCORE_INTER_NORM-0.658954-
DOCK_SCORE_INTER_NORM-0.542019-
DOCK_SCORE_INTER_NORM-0.519030-
DOCK_SCORE_INTER_NORM-0.556210-
DOCK_SCORE_INTER_NORM-0.457122-
DOCK_SCORE_INTRA-12.233700-
DOCK_SCORE_INTRA-7.307220-
DOCK_SCORE_INTRA-7.740600-
DOCK_SCORE_INTRA-13.878300-
DOCK_SCORE_INTRA-17.480000-
DOCK_SCORE_INTRA_KCAL-2.921970-
DOCK_SCORE_INTRA_KCAL-1.745300-
DOCK_SCORE_INTRA_KCAL-1.848811-
DOCK_SCORE_INTRA_KCAL-3.314776-
DOCK_SCORE_INTRA_KCAL-4.175028-
DOCK_SCORE_INTRA_NORM-0.359814-
DOCK_SCORE_INTRA_NORM-0.214918-
DOCK_SCORE_INTRA_NORM-0.227665-
DOCK_SCORE_INTRA_NORM-0.408186-
DOCK_SCORE_INTRA_NORM-0.514119-
DOCK_SCORE_KCAL-8.273172-
DOCK_SCORE_KCAL-6.146917-
DOCK_SCORE_KCAL-6.061123-
DOCK_SCORE_KCAL-7.831617-
DOCK_SCORE_KCAL-7.887220-
DOCK_SCORE_NORM-1.018770-
DOCK_SCORE_NORM-0.756937-
DOCK_SCORE_NORM-0.746375-
DOCK_SCORE_NORM-0.964396-
DOCK_SCORE_NORM-0.971241-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.010872-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000320-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_FORMULAC22H32Cl2N10+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HBD9.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_LOGP0.016870-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_MW507.474000-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_NAMEOHD_Leishmania_216-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_SOURCE_TPSA175.930000-
DOCK_STRAIN_DELTA47.037172-
DOCK_STRAIN_DELTA46.794529-
DOCK_STRAIN_DELTA49.504300-
DOCK_STRAIN_DELTA44.016583-
DOCK_STRAIN_DELTA50.957437-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS506.2177492241801Da
FORMULAC22H32Cl2N10+2-
HBA1-
HBD9-
LOGP0.016870000000003993-
MOL_WEIGHT507.47400000000016g/mol
QED_SCORE0.13129601204656385-
ROTATABLE_BONDS9-
TPSA175.93000000000004A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T02 T02 dockmulti_91311c650f2e_T02 8
native pose available
 4.99971184383414 -34.6381 14 0.67 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 8
native pose available
 5.016140314611698 -25.7359 13 0.72 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 8
native pose available
 5.501881399456847 -25.3767 11 0.73 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 8
native pose available
 5.814897333168477 -32.7894 11 0.85 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 7.1242553175212056 -33.0222 12 1.00 - Best pose
T02 — T02 8 poses · report dockmulti_91311c650f2e_T02
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 4.99971184383414 -0.658954 -34.6381 3 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 11 clashes; 3 protein contact clashes; high strain Δ 47.0 Open pose
76 6.1671465332990785 -0.64426 -30.6218 3 19 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 52.7 Open pose
81 8.590315552454543 -0.673211 -26.3559 2 20 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 68.1 Open pose
75 56.89840367677394 -0.654774 -36.4978 2 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; very favorable intra outlier Open pose
79 57.86290195805525 -0.688882 -40.6352 3 22 18 0.86 0.40 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; very favorable intra outlier Open pose
80 58.479409468065214 -0.913784 -49.6127 5 20 13 0.62 0.20 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; very favorable intra outlier Open pose
74 58.521262348407696 -0.639443 -22.9901 3 19 12 0.57 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose
78 60.63875406873109 -0.636268 -25.7447 7 18 11 0.52 0.20 0.20 0.20 - yes excluded; geometry warning; 9 clashes; 4 protein clashes Open pose
T11 — T11 8 poses · report dockmulti_91311c650f2e_T11
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
58 5.016140314611698 -0.542019 -25.7359 3 16 13 0.72 0.20 0.20 0.25 - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 46.8 Open pose
59 5.282395323491784 -0.554775 -29.4083 10 21 14 0.78 0.80 0.80 1.00 - no geometry warning; 12 clashes; 4 protein contact clashes; high strain Δ 42.4 Open pose
57 5.477316230496473 -0.537155 -28.9035 4 19 14 0.78 0.20 0.20 0.25 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 45.9 Open pose
56 53.54183780799225 -0.605762 -28.7111 3 17 14 0.78 0.40 0.40 0.50 - no geometry warning; 9 clashes; 7 protein contact clashes Open pose
60 55.86889612413243 -0.586657 -37.0021 2 19 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; very favorable intra outlier Open pose
61 56.230275676396516 -0.804264 -40.0676 6 21 15 0.83 0.60 0.60 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier Open pose
55 57.08883509170568 -0.642571 -32.4534 11 16 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
54 58.81339553950522 -0.690846 -30.7609 8 20 14 0.78 0.40 0.40 0.25 - yes excluded; geometry warning; 11 clashes; 3 protein clashes Open pose
T14 — T14 8 poses · report dockmulti_91311c650f2e_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
74 5.501881399456847 -0.51903 -25.3767 9 20 11 0.73 0.33 0.40 0.40 - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 49.5 Open pose
77 5.850034945805316 -0.518839 -32.9854 10 17 13 0.87 0.33 0.60 0.60 - no geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; high strain Δ 51.0 Open pose
79 6.196031634632424 -0.606531 -40.7304 7 14 10 0.67 0.33 0.40 0.40 - no geometry warning; 10 clashes; 6 protein contact clashes; very favorable intra outlier; high strain Δ 53.3 Open pose
78 54.01245522782489 -0.507718 -42.294 9 16 9 0.60 0.33 0.40 0.40 - no geometry warning; 9 clashes; 7 protein contact clashes; very favorable intra outlier Open pose
75 53.794483519417305 -0.415498 -25.8107 7 16 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
76 54.66896572278946 -0.643719 -29.1109 7 19 7 0.47 0.00 0.00 0.20 - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
72 56.0339639993994 -0.533069 -24.5792 6 12 9 0.60 0.33 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
73 57.19145027814992 -0.477567 -28.4514 8 21 13 0.87 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
T15 — T15 8 poses · report dockmulti_91311c650f2e_T15
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
29 5.814897333168477 -0.55621 -32.7894 12 20 11 0.85 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; very favorable intra outlier; high strain Δ 44.0 Open pose
24 6.928372348970923 -0.609538 -25.6289 6 19 11 0.85 - - - - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 55.1 Open pose
27 7.642161286869958 -0.688729 -35.0146 10 17 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; very favorable intra outlier; high strain Δ 55.5 Open pose
26 55.14834615685666 -0.592317 -24.8612 5 18 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash Open pose
31 55.95408612524393 -0.690631 -36.1449 5 18 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; very favorable intra outlier Open pose
30 56.386656380410415 -0.567137 -44.7365 7 18 11 0.85 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; very favorable intra outlier Open pose
28 56.74825662793501 -0.489736 -20.9965 5 17 11 0.85 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
25 57.54084931829345 -0.664237 -35.1056 9 17 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; very favorable intra outlier Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
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
55 7.1242553175212056 -0.457122 -33.0222 5 15 12 1.00 - - - - no geometry warning; 10 clashes; 9 protein contact clashes; very favorable intra outlier; high strain Δ 51.0 Open pose
53 8.397776211096767 -0.496004 -29.1286 6 14 11 0.92 - - - - no geometry warning; 15 clashes; 11 protein contact clashes; very favorable intra outlier; high strain Δ 51.8 Open pose
56 6.784112011299907 -0.62398 -47.4596 7 20 10 0.83 - - - - yes excluded; geometry warning; 10 clashes; 8 protein contact clashes; very favorable intra outlier; high strain Δ 49.5 Open pose
52 55.72414189247244 -0.593982 -29.1166 6 12 8 0.67 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; very favorable intra outlier Open pose
57 56.17765444723122 -0.699249 -10.1847 5 16 10 0.83 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high normalized intra Open pose
54 57.157439981367204 -0.551002 -21.5545 6 14 11 0.92 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
51 57.20480849231251 -0.451295 -27.5527 6 15 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; very favorable intra outlier Open pose
50 57.51145846999063 -0.578399 -25.3493 10 15 10 0.83 - - - - yes excluded; geometry warning; 9 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

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3D Conformer

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