FAIRMol

OHD_MAC_68

ID 1976

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (33)
2D structure

SMILES: Oc1cc(/C=N/Nc2ncnc3c(Nc4ccc(Cl)c(C(F)(F)F)c4)ncnc23)cc(O)c1O

Formula: C20H13ClF3N7O3 | MW: 491.8170000000001

LogP: 4.398400000000002 | TPSA: 148.67

HBA/HBD: 10/5 | RotB: 5

InChIKey: AKQOYQFSXXWWPN-FMSSBYAVSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

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

Functional group

Secondary amine Phenol ×3 Trifluoromethyl Chlorine Fluorine ×3 Imine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.664838-
DOCK_BASE_INTER_RANK-0.626843-
DOCK_BASE_INTER_RANK-0.660322-
DOCK_BASE_INTER_RANK-0.423709-
DOCK_BASE_INTER_RANK-0.728767-
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_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK6.928523-
DOCK_FINAL_RANK7.058682-
DOCK_FINAL_RANK7.935855-
DOCK_FINAL_RANK4.426072-
DOCK_FINAL_RANK7.250859-
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:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET781-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR491-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.720014-
DOCK_MAX_CLASH_OVERLAP0.679896-
DOCK_MAX_CLASH_OVERLAP0.677135-
DOCK_MAX_CLASH_OVERLAP0.696592-
DOCK_MAX_CLASH_OVERLAP0.677125-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_PRE_RANK4.944511-
DOCK_PRE_RANK6.293859-
DOCK_PRE_RANK6.250834-
DOCK_PRE_RANK3.934221-
DOCK_PRE_RANK5.711243-
DOCK_PRIMARY_POSE_ID16603-
DOCK_PRIMARY_POSE_ID19124-
DOCK_PRIMARY_POSE_ID33975-
DOCK_PRIMARY_POSE_ID48735-
DOCK_PRIMARY_POSE_ID51496-
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_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:MET78;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:ASP71;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS407;A:MET393;A:MET471;A:PHE396;A:PRO398;A:SER394;A:SER395;A:SER470;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;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_SCORE-13.693600-
DOCK_SCORE-15.620600-
DOCK_SCORE-17.593000-
DOCK_SCORE-12.181300-
DOCK_SCORE-19.468500-
DOCK_SCORE_INTER-22.604500-
DOCK_SCORE_INTER-21.312700-
DOCK_SCORE_INTER-22.450900-
DOCK_SCORE_INTER-14.406100-
DOCK_SCORE_INTER-24.778100-
DOCK_SCORE_INTER_KCAL-5.398994-
DOCK_SCORE_INTER_KCAL-5.090453-
DOCK_SCORE_INTER_KCAL-5.362308-
DOCK_SCORE_INTER_KCAL-3.440839-
DOCK_SCORE_INTER_KCAL-5.918150-
DOCK_SCORE_INTER_NORM-0.664838-
DOCK_SCORE_INTER_NORM-0.626843-
DOCK_SCORE_INTER_NORM-0.660322-
DOCK_SCORE_INTER_NORM-0.423709-
DOCK_SCORE_INTER_NORM-0.728767-
DOCK_SCORE_INTRA8.910880-
DOCK_SCORE_INTRA5.692080-
DOCK_SCORE_INTRA4.857400-
DOCK_SCORE_INTRA2.224830-
DOCK_SCORE_INTRA5.309610-
DOCK_SCORE_INTRA_KCAL2.128328-
DOCK_SCORE_INTRA_KCAL1.359531-
DOCK_SCORE_INTRA_KCAL1.160171-
DOCK_SCORE_INTRA_KCAL0.531392-
DOCK_SCORE_INTRA_KCAL1.268179-
DOCK_SCORE_INTRA_NORM0.262085-
DOCK_SCORE_INTRA_NORM0.167414-
DOCK_SCORE_INTRA_NORM0.142865-
DOCK_SCORE_INTRA_NORM0.065436-
DOCK_SCORE_INTRA_NORM0.156165-
DOCK_SCORE_KCAL-3.270662-
DOCK_SCORE_KCAL-3.730918-
DOCK_SCORE_KCAL-4.202018-
DOCK_SCORE_KCAL-2.909455-
DOCK_SCORE_KCAL-4.649973-
DOCK_SCORE_NORM-0.402753-
DOCK_SCORE_NORM-0.459429-
DOCK_SCORE_NORM-0.517440-
DOCK_SCORE_NORM-0.358273-
DOCK_SCORE_NORM-0.572602-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000585-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000017-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC20H13ClF3N7O3-
DOCK_SOURCE_FORMULAC20H13ClF3N7O3-
DOCK_SOURCE_FORMULAC20H13ClF3N7O3-
DOCK_SOURCE_FORMULAC20H13ClF3N7O3-
DOCK_SOURCE_FORMULAC20H13ClF3N7O3-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
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_LOGP4.398400-
DOCK_SOURCE_LOGP4.398400-
DOCK_SOURCE_LOGP4.398400-
DOCK_SOURCE_LOGP4.398400-
DOCK_SOURCE_LOGP4.398400-
DOCK_SOURCE_MW491.817000-
DOCK_SOURCE_MW491.817000-
DOCK_SOURCE_MW491.817000-
DOCK_SOURCE_MW491.817000-
DOCK_SOURCE_MW491.817000-
DOCK_SOURCE_NAMEOHD_MAC_68-
DOCK_SOURCE_NAMEOHD_MAC_68-
DOCK_SOURCE_NAMEOHD_MAC_68-
DOCK_SOURCE_NAMEOHD_MAC_68-
DOCK_SOURCE_NAMEOHD_MAC_68-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_SOURCE_TPSA148.670000-
DOCK_STRAIN_DELTA45.066852-
DOCK_STRAIN_DELTA24.747034-
DOCK_STRAIN_DELTA40.083676-
DOCK_STRAIN_DELTA20.197523-
DOCK_STRAIN_DELTA37.660276-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT15-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS491.072049616Da
FORMULAC20H13ClF3N7O3-
HBA10-
HBD5-
LOGP4.398400000000002-
MOL_WEIGHT491.8170000000001g/mol
QED_SCORE0.1554415717330711-
ROTATABLE_BONDS5-
TPSA148.67A^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
T20 T20 dockmulti_91311c650f2e_T20 7
native pose available
 4.426072192066979 -12.1813 8 1.00 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 7
native pose available
 6.928522622626458 -13.6936 18 0.86 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 7
native pose available
 7.058681505113606 -15.6206 17 1.00 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 6
native pose available
 7.250859370573421 -19.4685 14 1.00 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 6
native pose available
 7.935854688964609 -17.593 10 0.77 - Best pose
T20 — T20 7 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
1770 4.426072192066979 -0.423709 -12.1813 3 12 8 1.00 0.00 0.00 0.00 - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 20.2 Open pose
1774 4.960577162073028 -0.528665 -12.7597 8 11 8 1.00 1.00 1.00 1.00 - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 33.7 Open pose
1773 5.017897740716892 -0.506697 -11.9032 8 10 8 1.00 1.00 1.00 1.00 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 33.3 Open pose
1772 7.923653845939388 -0.486071 -14.2221 5 13 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 18.6 Open pose
1771 9.482059331741736 -0.557853 -17.636 9 13 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 34.6 Open pose
1768 10.153645367692407 -0.512608 -12.7431 8 11 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
1769 10.774034722861401 -0.534858 -17.8021 6 15 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 22.9 Open pose
T09 — T09 7 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
1406 6.928522622626458 -0.664838 -13.6936 3 19 18 0.86 0.14 0.17 0.17 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 45.1 Open pose
1402 7.346595163199803 -0.700776 -16.163 1 19 19 0.90 0.14 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 37.2 Open pose
1401 7.904512571119779 -0.711063 -22.5752 8 14 11 0.52 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 28.3 Open pose
1400 9.18406660211301 -0.774291 -16.7453 4 19 19 0.90 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 32.5 Open pose
1404 12.355287972123552 -0.743483 -17.8768 6 16 12 0.57 0.29 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 27.6 Open pose
1405 13.261044594294722 -0.76044 -19.3965 6 16 12 0.57 0.29 0.33 0.33 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 36.6 Open pose
1403 13.491632079508582 -0.77274 -16.1216 4 19 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 74.7 Open pose
T10 — T10 7 poses · report dockmulti_91311c650f2e_T10
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
1318 7.058681505113606 -0.626843 -15.6206 13 19 17 1.00 0.54 0.55 0.73 - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 24.7 Open pose
1320 9.462897655296267 -0.690478 -20.8776 11 18 17 1.00 0.23 0.27 0.45 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 36.7 Open pose
1317 11.257057209287122 -0.742386 -23.4425 9 21 17 1.00 0.31 0.36 0.55 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; high strain Δ 33.0 Open pose
1315 11.855370336161029 -0.669694 -14.9805 12 13 13 0.76 0.69 0.73 0.73 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 46.3 Open pose
1319 14.373096701055168 -0.654232 -18.5346 14 15 13 0.76 0.54 0.55 0.64 - yes excluded; geometry warning; 15 clashes; 4 protein clashes; high strain Δ 40.2 Open pose
1314 16.098069308854715 -0.730228 -11.3966 15 18 14 0.82 0.62 0.64 0.73 - yes excluded; geometry warning; 13 clashes; 4 protein clashes; high strain Δ 33.4 Open pose
1316 18.450957593782036 -0.640732 -8.86102 13 13 13 0.76 0.62 0.73 0.82 - yes excluded; hard geometry fail; 2 severe clashes; 5 protein clashes; high strain Δ 47.9 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
1640 7.250859370573421 -0.728767 -19.4685 11 17 14 1.00 0.50 0.67 0.75 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 37.7 Open pose
1638 7.833818518019785 -0.591402 -13.4816 8 17 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 30.3 Open pose
1641 7.9562044847848306 -0.779574 -25.1189 14 17 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 33.8 Open pose
1636 9.049447143840707 -0.735246 -19.667 13 17 13 0.93 0.50 0.56 0.75 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 24.0 Open pose
1637 12.405209800889493 -0.781983 -22.2807 14 19 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 13 clashes; 3 protein clashes; high strain Δ 36.4 Open pose
1639 13.010626479120804 -0.698048 -14.072 13 18 13 0.93 0.50 0.67 0.75 - yes excluded; geometry warning; 17 clashes; 3 protein clashes; high strain Δ 38.8 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
3133 7.935854688964609 -0.660322 -17.593 3 18 10 0.77 - - - - no geometry warning; 14 clashes; 13 protein contact clashes; high strain Δ 40.1 Open pose
3134 8.702725489244443 -0.658249 -14.2778 4 18 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 28.5 Open pose
3132 10.640415346810443 -0.736534 -19.5716 5 19 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
3135 10.669180621091288 -0.613597 -14.0562 8 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 32.7 Open pose
3137 11.481594055032192 -0.626703 -18.9046 6 14 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 3 protein clashes; high strain Δ 29.6 Open pose
3136 12.44727803458716 -0.627141 -14.6764 3 15 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 4 protein clashes; high strain Δ 41.4 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.