FAIRMol

OHD_MAC_16

ID 1015

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (39)
2D structure

SMILES: OCCCOc1cccc(Nc2ncnc3c(N/N=C/c4ccc(O)c(O)c4)ncnc23)c1

Formula: C22H21N7O4 | MW: 447.45500000000015

LogP: 2.7818000000000005 | TPSA: 157.89999999999998

HBA/HBD: 11/5 | RotB: 9

InChIKey: FWFWBVDCHGIASG-LUOAPIJWSA-N

Recognized patterns

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

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond acceptor O H-bond donor ×5 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Alcohol Phenol ×2 Aryl ether Imine Ether

Ring system

Benzene ×2 Pyrimidine ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.596367-
DOCK_BASE_INTER_RANK-0.984045-
DOCK_BASE_INTER_RANK-0.768978-
DOCK_BASE_INTER_RANK-0.550936-
DOCK_BASE_INTER_RANK-0.689423-
DOCK_BASE_INTER_RANK-0.440653-
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_COUNT17.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK6.406293-
DOCK_FINAL_RANK6.545887-
DOCK_FINAL_RANK5.752180-
DOCK_FINAL_RANK7.382563-
DOCK_FINAL_RANK9.144947-
DOCK_FINAL_RANK6.658730-
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:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR4551-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2291-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS3061-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::D:ARG2871-
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_MAX_CLASH_OVERLAP0.718827-
DOCK_MAX_CLASH_OVERLAP0.677201-
DOCK_MAX_CLASH_OVERLAP0.739709-
DOCK_MAX_CLASH_OVERLAP0.679729-
DOCK_MAX_CLASH_OVERLAP0.677332-
DOCK_MAX_CLASH_OVERLAP0.679767-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.636845-
DOCK_PRE_RANK5.561489-
DOCK_PRE_RANK4.169655-
DOCK_PRE_RANK6.107334-
DOCK_PRE_RANK7.105111-
DOCK_PRE_RANK5.274463-
DOCK_PRIMARY_POSE_ID7414-
DOCK_PRIMARY_POSE_ID13903-
DOCK_PRIMARY_POSE_ID16496-
DOCK_PRIMARY_POSE_ID37771-
DOCK_PRIMARY_POSE_ID45528-
DOCK_PRIMARY_POSE_ID48697-
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_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174;A:VAL164;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ASP330;C:GLN165;C:GLY197;C:GLY229;C:GLY286;C:ILE285;C:LEU227;C:LEU332;C:LEU334;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:SER470;A:THR397;A:TYR455-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-11.445800-
DOCK_SCORE-28.938200-
DOCK_SCORE-16.873800-
DOCK_SCORE-9.268170-
DOCK_SCORE-14.804500-
DOCK_SCORE-6.024260-
DOCK_SCORE_INTER-19.680100-
DOCK_SCORE_INTER-32.473500-
DOCK_SCORE_INTER-25.376300-
DOCK_SCORE_INTER-18.180900-
DOCK_SCORE_INTER-22.751000-
DOCK_SCORE_INTER-14.541600-
DOCK_SCORE_INTER_KCAL-4.700513-
DOCK_SCORE_INTER_KCAL-7.756166-
DOCK_SCORE_INTER_KCAL-6.061028-
DOCK_SCORE_INTER_KCAL-4.342435-
DOCK_SCORE_INTER_KCAL-5.433985-
DOCK_SCORE_INTER_KCAL-3.473203-
DOCK_SCORE_INTER_NORM-0.596367-
DOCK_SCORE_INTER_NORM-0.984045-
DOCK_SCORE_INTER_NORM-0.768978-
DOCK_SCORE_INTER_NORM-0.550936-
DOCK_SCORE_INTER_NORM-0.689423-
DOCK_SCORE_INTER_NORM-0.440653-
DOCK_SCORE_INTRA8.234310-
DOCK_SCORE_INTRA3.535290-
DOCK_SCORE_INTRA8.502520-
DOCK_SCORE_INTRA8.912720-
DOCK_SCORE_INTRA7.946470-
DOCK_SCORE_INTRA8.517300-
DOCK_SCORE_INTRA_KCAL1.966732-
DOCK_SCORE_INTRA_KCAL0.844390-
DOCK_SCORE_INTRA_KCAL2.030793-
DOCK_SCORE_INTRA_KCAL2.128768-
DOCK_SCORE_INTRA_KCAL1.897983-
DOCK_SCORE_INTRA_KCAL2.034323-
DOCK_SCORE_INTRA_NORM0.249525-
DOCK_SCORE_INTRA_NORM0.107130-
DOCK_SCORE_INTRA_NORM0.257652-
DOCK_SCORE_INTRA_NORM0.270082-
DOCK_SCORE_INTRA_NORM0.240802-
DOCK_SCORE_INTRA_NORM0.258100-
DOCK_SCORE_KCAL-2.733784-
DOCK_SCORE_KCAL-6.911773-
DOCK_SCORE_KCAL-4.030240-
DOCK_SCORE_KCAL-2.213665-
DOCK_SCORE_KCAL-3.535996-
DOCK_SCORE_KCAL-1.438870-
DOCK_SCORE_NORM-0.346843-
DOCK_SCORE_NORM-0.876915-
DOCK_SCORE_NORM-0.511326-
DOCK_SCORE_NORM-0.280854-
DOCK_SCORE_NORM-0.448621-
DOCK_SCORE_NORM-0.182553-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
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_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_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_FORMULAC22H21N7O4-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBA11.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_LOGP2.781800-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_MW447.455000-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_NAMEOHD_MAC_16-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_SOURCE_TPSA157.900000-
DOCK_STRAIN_DELTA41.490792-
DOCK_STRAIN_DELTA28.406642-
DOCK_STRAIN_DELTA38.375414-
DOCK_STRAIN_DELTA33.253810-
DOCK_STRAIN_DELTA45.997271-
DOCK_STRAIN_DELTA35.071113-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT19-
DOCK_TARGETT20-
EXACT_MASS447.16550215200004Da
FORMULAC22H21N7O4-
HBA11-
HBD5-
LOGP2.7818000000000005-
MOL_WEIGHT447.45500000000015g/mol
QED_SCORE0.111761753932417-
ROTATABLE_BONDS9-
TPSA157.89999999999998A^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
T09 T09 dockmulti_91311c650f2e_T09 6
native pose available
 5.752180216571295 -16.8738 16 0.76 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 6
native pose available
 6.406292800265652 -11.4458 12 0.63 - Best pose
T08 T08 dockmulti_91311c650f2e_T08 8
native pose available
 6.54588703754338 -28.9382 13 0.68 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 6
native pose available
 6.658729660090414 -6.02426 7 0.88 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 7
native pose available
 7.382563025709787 -9.26817 10 0.83 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 6
native pose available
 9.144947144102693 -14.8045 11 0.41 - Best pose
T09 — T09 6 poses · report dockmulti_91311c650f2e_T09
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
1299 5.752180216571295 -0.768978 -16.8738 3 19 16 0.76 0.14 0.17 0.17 - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 38.4 Open pose
1303 6.465793938784395 -0.635253 -15.7051 2 18 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 46.7 Open pose
1302 9.3534034729308 -0.615452 -10.8719 5 19 16 0.76 0.57 0.67 0.67 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 38.4 Open pose
1304 9.764372204867888 -0.72286 -19.2905 3 13 9 0.43 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 37.5 Open pose
1301 10.310890285662667 -0.851027 -14.1153 5 18 15 0.71 0.14 0.33 0.33 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 41.1 Open pose
1300 11.184958117667579 -0.84987 -23.53 5 18 13 0.62 0.29 0.33 0.33 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 44.3 Open pose
T04 — T04 6 poses · report dockmulti_91311c650f2e_T04
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
827 6.406292800265652 -0.596367 -11.4458 5 13 12 0.63 0.17 0.20 0.40 - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 41.5 Open pose
831 6.477716366125133 -0.65885 -13.2458 3 16 13 0.68 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein contact clashes; high strain Δ 52.5 Open pose
830 6.921351728111539 -0.614096 -10.0328 5 13 12 0.63 0.33 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 5 protein contact clashes; high strain Δ 45.8 Open pose
832 9.441916496247993 -0.632948 -16.0685 9 12 10 0.53 0.50 0.40 0.60 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 34.6 Open pose
829 9.451566458846896 -0.677978 -6.62565 3 15 12 0.63 0.33 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high raw intra; high strain Δ 43.3 Open pose
828 11.056936513202471 -0.670967 -15.8784 8 16 13 0.68 0.50 0.40 0.60 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 35.9 Open pose
T08 — T08 8 poses · report dockmulti_91311c650f2e_T08
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
1050 6.54588703754338 -0.984045 -28.9382 8 21 13 0.68 0.50 0.40 0.40 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 28.4 Open pose
1049 7.568665222351072 -0.964885 -23.2533 12 18 12 0.63 0.33 0.40 0.40 - no geometry warning; 16 clashes; 15 protein contact clashes; high strain Δ 25.0 Open pose
1054 7.7850298411484715 -0.884636 -25.6916 8 19 14 0.74 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 26.1 Open pose
1053 7.910783283220195 -0.921235 -24.2883 11 19 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 30.7 Open pose
1056 8.53325070554073 -0.919496 -24.7526 9 16 12 0.63 0.33 0.20 0.40 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 39.6 Open pose
1055 9.346918705545136 -0.879942 -25.302 8 16 10 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 32.8 Open pose
1052 13.376173420751345 -1.28243 -31.5208 10 17 11 0.58 0.67 0.60 0.80 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 68.0 Open pose
1051 13.39531970759979 -1.1525 -28.5081 8 17 11 0.58 0.67 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 75.8 Open pose
T20 — T20 6 poses · report dockmulti_91311c650f2e_T20
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
1732 6.658729660090414 -0.440653 -6.02426 8 9 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 35.1 Open pose
1729 6.892186765656801 -0.472582 -10.4809 7 12 8 1.00 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 7 protein contact clashes; high strain Δ 35.8 Open pose
1733 7.779429151432847 -0.492017 -9.69993 7 10 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 46.6 Open pose
1734 8.465194828859476 -0.489927 -11.5371 9 11 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 40.3 Open pose
1730 8.918006274137584 -0.583552 -16.8151 7 17 8 1.00 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 40.6 Open pose
1731 12.034641062842804 -0.434355 -8.65102 7 11 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 39.5 Open pose
T16 — T16 7 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
3130 7.382563025709787 -0.550936 -9.26817 3 15 10 0.83 - - - - no geometry warning; 14 clashes; 12 protein contact clashes; high strain Δ 33.3 Open pose
3131 7.715012804359663 -0.542545 -14.4034 4 13 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 34.0 Open pose
3126 9.50785916439563 -0.694616 -16.7147 6 20 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 24.4 Open pose
3132 10.444857375642064 -0.778666 -16.8779 4 17 12 1.00 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 39.3 Open pose
3127 10.531440804148529 -0.780129 -20.4372 5 17 12 1.00 - - - - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 33.6 Open pose
3128 10.599414779357968 -0.657745 -16.0162 3 15 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 71.5 Open pose
3129 10.850975383060266 -0.552587 -12.4876 4 15 10 0.83 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 30.6 Open pose
T19 — T19 6 poses · report dockmulti_91311c650f2e_T19
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
795 9.144947144102693 -0.689423 -14.8045 7 16 11 0.41 0.08 0.40 0.50 - no geometry warning; 14 clashes; 16 protein contact clashes; high strain Δ 46.0 Open pose
796 8.275569663309865 -0.684241 -18.6059 9 15 10 0.37 0.25 0.60 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 31.3 Open pose
791 8.755780369521949 -0.763071 -14.473 15 9 6 0.22 0.08 0.40 0.50 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 41.2 Open pose
792 10.853850896897907 -0.786848 -20.8854 12 11 10 0.37 0.17 0.60 0.50 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 36.4 Open pose
793 12.18267700845879 -0.785489 -11.3927 16 14 10 0.37 0.17 0.60 1.00 - yes excluded; geometry warning; 12 clashes; 4 protein clashes; high strain Δ 48.9 Open pose
794 12.285590442450683 -0.930086 -25.1977 9 23 8 0.30 0.08 0.20 0.25 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high strain Δ 30.9 Open pose

Heterocycles & Functional Groups

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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

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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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