FAIRMol

OHD_MAC_43

ID 222

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: COc1cccc(Nc2ncnc3c(N/N=C/c4cc(O)c(O)c(O)c4)ncnc23)c1

Formula: C20H17N7O4 | MW: 419.4010000000002

LogP: 2.7348000000000017 | TPSA: 157.9

HBA/HBD: 11/5 | RotB: 6

InChIKey: WPVYAHGLVDGRNZ-ZNLRHDTNSA-N

Recognized patterns

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

Bio motif

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

Functional group

Secondary amine Phenol ×3 Aryl ether Imine Ether

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.764644-
DOCK_BASE_INTER_RANK-0.859030-
DOCK_BASE_INTER_RANK-0.769403-
DOCK_BASE_INTER_RANK-0.677856-
DOCK_BASE_INTER_RANK-0.638011-
DOCK_BASE_INTER_RANK-0.658267-
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_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK4.822470-
DOCK_FINAL_RANK8.664827-
DOCK_FINAL_RANK6.997486-
DOCK_FINAL_RANK6.693306-
DOCK_FINAL_RANK5.429506-
DOCK_FINAL_RANK7.070189-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS701-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR461-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.679882-
DOCK_MAX_CLASH_OVERLAP0.677055-
DOCK_MAX_CLASH_OVERLAP0.677359-
DOCK_MAX_CLASH_OVERLAP0.677422-
DOCK_MAX_CLASH_OVERLAP0.677414-
DOCK_MAX_CLASH_OVERLAP0.677398-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK3.684368-
DOCK_PRE_RANK6.972942-
DOCK_PRE_RANK5.429576-
DOCK_PRE_RANK5.426422-
DOCK_PRE_RANK3.945280-
DOCK_PRE_RANK5.775352-
DOCK_PRIMARY_POSE_ID2358-
DOCK_PRIMARY_POSE_ID26617-
DOCK_PRIMARY_POSE_ID29436-
DOCK_PRIMARY_POSE_ID33920-
DOCK_PRIMARY_POSE_ID43752-
DOCK_PRIMARY_POSE_ID51433-
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_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T13-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:CYS70;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG342;A:ARG50;A:ASP385;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA77;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLU82;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:MET70;B:PHE83;B:TRP81;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46-
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-18.924300-
DOCK_SCORE-24.144900-
DOCK_SCORE-20.446100-
DOCK_SCORE-21.296400-
DOCK_SCORE-18.084500-
DOCK_SCORE-18.002900-
DOCK_SCORE_INTER-23.703900-
DOCK_SCORE_INTER-26.629900-
DOCK_SCORE_INTER-23.851500-
DOCK_SCORE_INTER-21.013500-
DOCK_SCORE_INTER-19.778400-
DOCK_SCORE_INTER-20.406300-
DOCK_SCORE_INTER_KCAL-5.661582-
DOCK_SCORE_INTER_KCAL-6.360445-
DOCK_SCORE_INTER_KCAL-5.696835-
DOCK_SCORE_INTER_KCAL-5.018990-
DOCK_SCORE_INTER_KCAL-4.723992-
DOCK_SCORE_INTER_KCAL-4.873963-
DOCK_SCORE_INTER_NORM-0.764644-
DOCK_SCORE_INTER_NORM-0.859030-
DOCK_SCORE_INTER_NORM-0.769403-
DOCK_SCORE_INTER_NORM-0.677856-
DOCK_SCORE_INTER_NORM-0.638011-
DOCK_SCORE_INTER_NORM-0.658267-
DOCK_SCORE_INTRA4.779620-
DOCK_SCORE_INTRA2.485020-
DOCK_SCORE_INTRA3.405370-
DOCK_SCORE_INTRA-0.282827-
DOCK_SCORE_INTRA1.693840-
DOCK_SCORE_INTRA2.403390-
DOCK_SCORE_INTRA_KCAL1.141593-
DOCK_SCORE_INTRA_KCAL0.593537-
DOCK_SCORE_INTRA_KCAL0.813359-
DOCK_SCORE_INTRA_KCAL-0.067552-
DOCK_SCORE_INTRA_KCAL0.404567-
DOCK_SCORE_INTRA_KCAL0.574040-
DOCK_SCORE_INTRA_NORM0.154181-
DOCK_SCORE_INTRA_NORM0.080162-
DOCK_SCORE_INTRA_NORM0.109851-
DOCK_SCORE_INTRA_NORM-0.009123-
DOCK_SCORE_INTRA_NORM0.054640-
DOCK_SCORE_INTRA_NORM0.077529-
DOCK_SCORE_KCAL-4.519993-
DOCK_SCORE_KCAL-5.766913-
DOCK_SCORE_KCAL-4.883469-
DOCK_SCORE_KCAL-5.086560-
DOCK_SCORE_KCAL-4.319410-
DOCK_SCORE_KCAL-4.299921-
DOCK_SCORE_NORM-0.610462-
DOCK_SCORE_NORM-0.778868-
DOCK_SCORE_NORM-0.659552-
DOCK_SCORE_NORM-0.686979-
DOCK_SCORE_NORM-0.583371-
DOCK_SCORE_NORM-0.580738-
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_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T13_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
DOCK_SOURCE_FORMULAC20H17N7O4-
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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_LOGP2.734800-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_MW419.401000-
DOCK_SOURCE_NAMEOHD_MAC_43-
DOCK_SOURCE_NAMEOHD_MAC_43-
DOCK_SOURCE_NAMEOHD_MAC_43-
DOCK_SOURCE_NAMEOHD_MAC_43-
DOCK_SOURCE_NAMEOHD_MAC_43-
DOCK_SOURCE_NAMEOHD_MAC_43-
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_DELTA30.968367-
DOCK_STRAIN_DELTA40.198085-
DOCK_STRAIN_DELTA38.131827-
DOCK_STRAIN_DELTA33.114732-
DOCK_STRAIN_DELTA36.737097-
DOCK_STRAIN_DELTA33.580625-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS419.134202024Da
FORMULAC20H17N7O4-
HBA11-
HBD5-
LOGP2.7348000000000017-
MOL_WEIGHT419.4010000000002g/mol
QED_SCORE0.17866919768386566-
ROTATABLE_BONDS6-
TPSA157.9A^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 6
native pose available
 4.822469747379344 -18.9243 13 0.62 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 6
native pose available
 5.42950593626487 -18.0845 11 0.85 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 6.693305545125362 -21.2964 8 0.62 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 6
native pose available
 6.997485955678474 -20.4461 10 0.67 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 7.070189169509696 -18.0029 13 0.93 - Best pose
T13 T13 dockmulti_91311c650f2e_T13 6
native pose available
 8.66482697281027 -24.1449 14 0.74 - Best pose
T02 — T02 6 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
2358 4.822469747379344 -0.764644 -18.9243 4 14 13 0.62 0.20 0.20 0.20 - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 31.0 Open pose
2359 6.448784910848785 -0.795505 -18.8591 4 16 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 30.6 Open pose
2357 7.220269146956706 -0.799218 -18.9901 4 17 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 37.6 Open pose
2362 8.383606760107506 -0.759079 -16.5108 6 20 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 47.4 Open pose
2361 10.462931133319302 -0.796928 -23.8539 7 17 13 0.62 0.20 0.40 0.40 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 29.6 Open pose
2360 12.222152422165891 -0.874188 -23.3987 6 19 14 0.67 0.20 0.40 0.40 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 31.8 Open pose
T18 — T18 6 poses · report dockmulti_91311c650f2e_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
1665 5.42950593626487 -0.638011 -18.0845 8 16 11 0.85 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 36.7 Open pose
1662 9.050952409369051 -0.575781 -12.5542 7 14 8 0.62 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 25.3 Open pose
1664 9.284472061935956 -0.705002 -11.5402 7 15 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 49.0 Open pose
1663 9.330954031555986 -0.75164 -13.7395 7 15 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 37.9 Open pose
1660 9.417724844730847 -0.74557 -13.174 10 15 11 0.85 - - - - yes excluded; hard geometry fail; 1 severe clash; 13 protein contact clashes; high strain Δ 56.2 Open pose
1661 10.49415971668658 -0.689052 -9.46579 4 15 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 49.8 Open 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.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
3078 6.693305545125362 -0.677856 -21.2964 6 14 8 0.62 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 33.1 Open pose
3075 9.141367733833706 -0.591825 -12.2251 7 13 6 0.46 - - - - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 36.5 Open pose
3076 9.598026592104436 -0.63483 -15.0635 10 13 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
3073 9.611731786029138 -0.76229 -17.5526 6 12 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 55.8 Open pose
3077 10.686251932575471 -0.764315 -12.1171 12 14 8 0.62 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high normalized intra; high strain Δ 44.1 Open pose
3074 13.160480563885375 -0.849657 -15.0048 11 16 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high normalized intra; high strain Δ 50.8 Open pose
T14 — T14 6 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
1415 6.997485955678474 -0.769403 -20.4461 12 19 10 0.67 0.17 0.20 0.20 - no geometry warning; 15 clashes; 10 protein contact clashes; high strain Δ 38.1 Open pose
1416 7.787701402627455 -0.826399 -16.7147 9 16 10 0.67 0.17 0.40 0.40 - no geometry warning; 16 clashes; 13 protein contact clashes; high strain Δ 35.4 Open pose
1417 8.936139702285594 -0.692268 -16.3123 10 13 9 0.60 0.33 0.80 0.80 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 35.0 Open pose
1418 9.662410604169752 -0.71825 -17.1284 8 16 8 0.53 0.33 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 25.8 Open pose
1419 10.415183129164504 -0.785463 -22.5629 8 15 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 36.9 Open pose
1420 12.222758504027746 -0.7858 -17.7968 9 16 9 0.60 0.17 0.40 0.40 - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 44.3 Open pose
T21 — T21 6 poses · report dockmulti_91311c650f2e_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
1577 7.070189169509696 -0.658267 -18.0029 14 16 13 0.93 0.42 0.33 0.38 - no geometry warning; 13 clashes; 12 protein contact clashes; high strain Δ 33.6 Open pose
1575 8.335464547399798 -0.801629 -17.0574 11 17 13 0.93 0.58 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.8 Open pose
1574 8.83452676007889 -0.939351 -23.6545 12 16 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.7 Open pose
1576 10.184137956249957 -0.828878 -19.253 13 16 13 0.93 0.58 0.67 0.88 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 47.2 Open pose
1573 10.941363191292378 -0.78936 -14.4552 15 16 13 0.93 0.58 0.56 0.75 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 47.3 Open pose
1572 13.706014271486874 -0.982099 -15.3228 13 17 13 0.93 0.58 0.56 0.75 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 68.6 Open pose
T13 — T13 6 poses · report dockmulti_91311c650f2e_T13
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
1168 8.66482697281027 -0.85903 -24.1449 14 22 14 0.74 0.44 0.43 0.43 - no geometry warning; 13 clashes; 17 protein contact clashes; high strain Δ 40.2 Open pose
1164 9.033269402082224 -1.04935 -31.2848 16 24 16 0.84 0.44 0.43 0.43 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
1166 11.217508467476 -0.898444 -22.6531 16 21 15 0.79 0.67 0.71 0.71 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 35.7 Open pose
1167 11.31876264663 -0.890849 -20.374 16 22 15 0.79 0.67 0.71 0.71 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 42.2 Open pose
1165 11.32585109453297 -0.872163 -19.5813 14 23 16 0.84 0.67 0.57 0.57 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high strain Δ 38.9 Open pose
1169 12.327961998959461 -0.858342 -21.7389 16 24 15 0.79 0.56 0.57 0.57 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; high strain Δ 37.3 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.